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MAYBRIDGE-ZINC00172469

 MMsINC code: MMs02146701
Type: Neutral
Formula: C13H11ClOS2
SMILES:   Clc1sc(cc1)C(=O)CCSc1ccccc1
InChI:   InChI=1/C13H11ClOS2/c14-13-7-6-12(17-13)11(15)8-9-16-10-4-2-1-3-5-10/h1-7H,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.815 g/mol  logS: -5.23967  SlogP: 4.7666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00653236  Sterimol/B1: 2.37314  Sterimol/B2: 2.37733  Sterimol/B3: 3.28934
  Sterimol/B4: 4.6096  Sterimol/L: 17.2065 
 
 Surface and Volume Properties
  Accessible surface: 499.177  Positive charged surface: 201.137  Negative charged surface: 298.04  Volume: 249.75
  Hydrophobic surface: 433.153  Hydrophilic surface: 66.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.