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


IBS-ZINC02204014

 MMsINC code: MMs01801699
Type: Neutral
Formula: C24H28N4O4S
SMILES:   S(=O)(=O)(N1CCCCC1C)c1ccc(NC(=O)c2n[nH]c(c2)-c2c(cc(cc2O)C)C
)cc1
InChI:   InChI=1/C24H28N4O4S/c1-15-12-16(2)23(22(29)13-15)20-14-21(27-26-20)24(30)25-18-7-9-19(10-8-18)33(31,32)28-11-5-4-6-17(28)3/h7-10,12-14,17,29H,4-6,11H2,1-3H3,(H,25,30)(H,26,27)/t17-/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)=132.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.578 g/mol  logS: -5.91982  SlogP: 4.21454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439162  Sterimol/B1: 3.51763  Sterimol/B2: 3.57631  Sterimol/B3: 5.18538
  Sterimol/B4: 5.48343  Sterimol/L: 23.279 
 
 Surface and Volume Properties
  Accessible surface: 748.088  Positive charged surface: 466.653  Negative charged surface: 281.436  Volume: 429.125
  Hydrophobic surface: 549.435  Hydrophilic surface: 198.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.