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MAYBRIDGE-ZINC00161990

 MMsINC code: MMs02144353
Type: Ionized
Formula: C10H7O2S-
SMILES:   s1c2c(cc(cc2)C)cc1C(=O)[O-]
InChI:   InChI=1/C10H8O2S/c1-6-2-3-8-7(4-6)5-9(13-8)10(11)12/h2-5H,1H3,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.23 g/mol  logS: -3.742  SlogP: 1.57322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104844  Sterimol/B1: 2.19328  Sterimol/B2: 2.52122  Sterimol/B3: 2.66977
  Sterimol/B4: 5.26846  Sterimol/L: 12.4058 
 
 Surface and Volume Properties
  Accessible surface: 371.358  Positive charged surface: 157.02  Negative charged surface: 208.869  Volume: 170
  Hydrophobic surface: 279.051  Hydrophilic surface: 92.307
 
 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:


MMs02144352
MAYBRIDGE-ZINC00161990