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MAYBRIDGE-ZINC00074132

 MMsINC code: MMs02127793
Type: Neutral
Formula: C9H8ClNS2
SMILES:   Clc1ccccc1N=C1SCCS1
InChI:   InChI=1/C9H8ClNS2/c10-7-3-1-2-4-8(7)11-9-12-5-6-13-9/h1-4H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.755 g/mol  logS: -4.81933  SlogP: 3.8075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596589  Sterimol/B1: 2.54923  Sterimol/B2: 2.89858  Sterimol/B3: 3.55476
  Sterimol/B4: 6.49548  Sterimol/L: 11.8765 
 
 Surface and Volume Properties
  Accessible surface: 401.541  Positive charged surface: 193.453  Negative charged surface: 208.088  Volume: 195.5
  Hydrophobic surface: 313.351  Hydrophilic surface: 88.19
 
 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.