logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ENAMINE-ZINC03578663

 MMsINC code: MMs01516575
Type: Neutral
Formula: C25H30N4O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)N\N=C/1\c2c(N(CC(C)C)C\1=O)cccc2)c1
ccc(cc1)C
InChI:   InChI=1/C25H30N4O4S/c1-17(2)15-29-22-9-5-4-8-21(22)23(25(29)31)26-27-24(30)19-7-6-14-28(16-19)34(32,33)20-12-10-18(3)11-13-20/h4-5,8-13,17,19H,6-7,14-16H2,1-3H3,(H,27,30)/b26-23-/t19-/m1/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=99.2684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.605 g/mol  logS: -5.53542  SlogP: 2.91882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982958  Sterimol/B1: 2.03245  Sterimol/B2: 3.00817  Sterimol/B3: 6.45981
  Sterimol/B4: 9.27023  Sterimol/L: 18.0148 
 
 Surface and Volume Properties
  Accessible surface: 771.239  Positive charged surface: 472.057  Negative charged surface: 299.182  Volume: 451.25
  Hydrophobic surface: 601.556  Hydrophilic surface: 169.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.