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PUBCHEM-ZINC06182879

 MMsINC code: MMs03585210
Type: Ionized
Formula: C10H10ClO2S-
SMILES:   Clc1cc(ccc1)CSC(C(=O)[O-])C
InChI:   InChI=1/C10H11ClO2S/c1-7(10(12)13)14-6-8-3-2-4-9(11)5-8/h2-5,7H,6H2,1H3,(H,12,13)/p-1/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.707 g/mol  logS: -3.66811  SlogP: 1.978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068936  Sterimol/B1: 2.42189  Sterimol/B2: 2.7214  Sterimol/B3: 4.01384
  Sterimol/B4: 5.4946  Sterimol/L: 12.8427 
 
 Surface and Volume Properties
  Accessible surface: 430.8  Positive charged surface: 184.846  Negative charged surface: 245.953  Volume: 204.125
  Hydrophobic surface: 297.364  Hydrophilic surface: 133.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03585209
PUBCHEM-ZINC06182879