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PUBCHEM-ZINC00480908

 MMsINC code: MMs02689844
Type: Neutral
Formula: C14H10O2S
SMILES:   s1c2c(c3c1cccc3)cccc2CC(O)=O
InChI:   InChI=1/C14H10O2S/c15-13(16)8-9-4-3-6-11-10-5-1-2-7-12(10)17-14(9)11/h1-7H,8H2,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.298 g/mol  logS: -4.76286  SlogP: 3.68157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438327  Sterimol/B1: 3.12115  Sterimol/B2: 3.12421  Sterimol/B3: 4.5406
  Sterimol/B4: 5.03776  Sterimol/L: 12.7988 
 
 Surface and Volume Properties
  Accessible surface: 435.798  Positive charged surface: 220.126  Negative charged surface: 204.026  Volume: 221.125
  Hydrophobic surface: 344.607  Hydrophilic surface: 91.191
 
 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


MMs02689845
PUBCHEM-ZINC00480908