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ENAMINE-ZINC02651400

 MMsINC code: MMs01275659
Type: Neutral
Formula: C15H13ClN2OS2
SMILES:   Clc1c2c(cccc2SCC(=O)NC=2SCCN=2)ccc1
InChI:   InChI=1/C15H13ClN2OS2/c16-11-5-1-3-10-4-2-6-12(14(10)11)21-9-13(19)18-15-17-7-8-20-15/h1-6H,7-9H2,(H,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.867 g/mol  logS: -6.86978  SlogP: 3.8043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00661079  Sterimol/B1: 2.37932  Sterimol/B2: 2.38479  Sterimol/B3: 2.56471
  Sterimol/B4: 7.37109  Sterimol/L: 17.041 
 
 Surface and Volume Properties
  Accessible surface: 540.899  Positive charged surface: 301.091  Negative charged surface: 228.737  Volume: 289
  Hydrophobic surface: 414.402  Hydrophilic surface: 126.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.