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NCID-ZINC01640040

 MMsINC code: MMs02282158
Type: Ionized
Formula: C9H11O3S-
SMILES:   S(=O)(=O)([O-])c1cc(C)c(cc1C)C
InChI:   InChI=1/C9H12O3S/c1-6-4-8(3)9(5-7(6)2)13(10,11)12/h4-5H,1-3H3,(H,10,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.25 g/mol  logS: -2.61478  SlogP: 1.51596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585719  Sterimol/B1: 2.71645  Sterimol/B2: 2.96987  Sterimol/B3: 3.11347
  Sterimol/B4: 6.19098  Sterimol/L: 9.92055 
 
 Surface and Volume Properties
  Accessible surface: 375.075  Positive charged surface: 168.657  Negative charged surface: 206.417  Volume: 176.625
  Hydrophobic surface: 271.775  Hydrophilic surface: 103.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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:


MMs02282157
NCID-ZINC01640040