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PUBCHEM-ZINC03750858

 MMsINC code: MMs03070075
Type: Ionized
Formula: C10H11O2S-
SMILES:   S(C)c1ccc(cc1CC(=O)[O-])C
InChI:   InChI=1/C10H12O2S/c1-7-3-4-9(13-2)8(5-7)6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.262 g/mol  logS: -3.17152  SlogP: 1.00929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110916  Sterimol/B1: 2.49142  Sterimol/B2: 3.71911  Sterimol/B3: 4.31154
  Sterimol/B4: 5.07689  Sterimol/L: 11.0955 
 
 Surface and Volume Properties
  Accessible surface: 389.655  Positive charged surface: 196.712  Negative charged surface: 192.943  Volume: 188.375
  Hydrophobic surface: 279.644  Hydrophilic surface: 110.011
 
 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:


MMs03070074
PUBCHEM-ZINC03750858