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NCID-ZINC05852205

 MMsINC code: MMs02508095
Type: Neutral
Formula: C11H7ClOS2
SMILES:   Clc1sc(cc1)C(=O)\C=C\c1ccsc1
InChI:   InChI=1/C11H7ClOS2/c12-11-4-3-10(15-11)9(13)2-1-8-5-6-14-7-8/h1-7H/b2-1+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.761 g/mol  logS: -4.46948  SlogP: 4.3591  Reactive groups: 1
 
 Topological Properties
  Globularity: 4.8548e-07  Sterimol/B1: 2.18137  Sterimol/B2: 2.18929  Sterimol/B3: 2.98259
  Sterimol/B4: 5.50389  Sterimol/L: 14.9211 
 
 Surface and Volume Properties
  Accessible surface: 443.627  Positive charged surface: 123.031  Negative charged surface: 320.596  Volume: 217
  Hydrophobic surface: 407.367  Hydrophilic surface: 36.26
 
 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.