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PUBCHEM-ZINC06117112

 MMsINC code: MMs03546095
Type: Neutral
Formula: C9H6O3S
SMILES:   S1c2c(cccc2)C(=O)C1C(O)=O
InChI:   InChI=1/C9H6O3S/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4,8H,(H,11,12)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.21 g/mol  logS: -2.85587  SlogP: 1.4282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582965  Sterimol/B1: 3.06074  Sterimol/B2: 3.19287  Sterimol/B3: 3.3274
  Sterimol/B4: 4.73581  Sterimol/L: 11.5898 
 
 Surface and Volume Properties
  Accessible surface: 358.134  Positive charged surface: 160.778  Negative charged surface: 197.356  Volume: 164.5
  Hydrophobic surface: 185.731  Hydrophilic surface: 172.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03546096
PUBCHEM-ZINC06117112