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OAKWOOD-ZINC04299331

 MMsINC code: MMs02552989
Type: Neutral
Formula: C9H6O3S
SMILES:   s1cc(cc1)-c1oc(cc1)C(O)=O
InChI:   InChI=1/C9H6O3S/c10-9(11)8-2-1-7(12-8)6-3-4-13-5-6/h1-5H,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.5633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.21 g/mol  logS: -3.15478  SlogP: 2.7063  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.92013e-07  Sterimol/B1: 2.1832  Sterimol/B2: 2.1868  Sterimol/B3: 2.43562
  Sterimol/B4: 5.33546  Sterimol/L: 12.3445 
 
 Surface and Volume Properties
  Accessible surface: 368.258  Positive charged surface: 155.242  Negative charged surface: 213.016  Volume: 167.5
  Hydrophobic surface: 259.609  Hydrophilic surface: 108.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02552990
OAKWOOD-ZINC04299331