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PUBCHEM-ZINC02021215

 MMsINC code: MMs02856511
Type: Neutral
Formula: C15H12O2S
SMILES:   S1c2c(cccc2)C(Cc2c1cccc2)C(O)=O
InChI:   InChI=1/C15H12O2S/c16-15(17)12-9-10-5-1-3-7-13(10)18-14-8-4-2-6-11(12)14/h1-8,12H,9H2,(H,16,17)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.325 g/mol  logS: -4.31944  SlogP: 3.56207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950934  Sterimol/B1: 2.2182  Sterimol/B2: 4.36436  Sterimol/B3: 4.95681
  Sterimol/B4: 5.33452  Sterimol/L: 12.0947 
 
 Surface and Volume Properties
  Accessible surface: 442.539  Positive charged surface: 229.013  Negative charged surface: 213.526  Volume: 234.125
  Hydrophobic surface: 332.185  Hydrophilic surface: 110.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02856512
PUBCHEM-ZINC02021215