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ENAMINE-ZINC01605508

 MMsINC code: MMs01242950
Type: Ionized
Formula: C9H8ClO2S-
SMILES:   Clc1ccccc1CSCC(=O)[O-]
InChI:   InChI=1/C9H9ClO2S/c10-8-4-2-1-3-7(8)5-13-6-9(11)12/h1-4H,5-6H2,(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.68 g/mol  logS: -3.3409  SlogP: 1.5895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648413  Sterimol/B1: 2.45507  Sterimol/B2: 2.95298  Sterimol/B3: 3.08425
  Sterimol/B4: 6.10096  Sterimol/L: 12.6972 
 
 Surface and Volume Properties
  Accessible surface: 401.472  Positive charged surface: 162.553  Negative charged surface: 238.919  Volume: 186.125
  Hydrophobic surface: 275.207  Hydrophilic surface: 126.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs01242949
ENAMINE-ZINC01605508