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


ENAMINE-ZINC03400841

 MMsINC code: MMs01419948
Type: Neutral
Formula: C27H25N3O3S2
SMILES:   s1c(C)c(nc1NC(=O)c1cc(S(=O)(=O)N2CCc3c2cccc3)ccc1)-c1cc(C)c(
cc1)C
InChI:   InChI=1/C27H25N3O3S2/c1-17-11-12-21(15-18(17)2)25-19(3)34-27(28-25)29-26(31)22-8-6-9-23(16-22)35(32,33)30-14-13-20-7-4-5-10-24(20)30/h4-12,15-16H,13-14H2,1-3H3,(H,28,29,31)

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)=124.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.647 g/mol  logS: -8.40394  SlogP: 5.73903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453735  Sterimol/B1: 3.76097  Sterimol/B2: 4.3136  Sterimol/B3: 4.77379
  Sterimol/B4: 6.65735  Sterimol/L: 22.6577 
 
 Surface and Volume Properties
  Accessible surface: 791.275  Positive charged surface: 431.03  Negative charged surface: 360.245  Volume: 458.5
  Hydrophobic surface: 675.244  Hydrophilic surface: 116.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.