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ASINEX-ZINC00060974

 MMsINC code: MMs00066993
Type: Neutral
Formula: C13H12O3S
SMILES:   S(Cc1ccc(cc1)C(O)=O)Cc1occc1
InChI:   InChI=1/C13H12O3S/c14-13(15)11-5-3-10(4-6-11)8-17-9-12-2-1-7-16-12/h1-7H,8-9H2,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.302 g/mol  logS: -3.83919  SlogP: 3.944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767645  Sterimol/B1: 2.57831  Sterimol/B2: 2.62423  Sterimol/B3: 4.70442
  Sterimol/B4: 4.76338  Sterimol/L: 15.8178 
 
 Surface and Volume Properties
  Accessible surface: 480.385  Positive charged surface: 256.362  Negative charged surface: 224.023  Volume: 231.25
  Hydrophobic surface: 333.189  Hydrophilic surface: 147.196
 
 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


MMs00066994
ASINEX-ZINC00060974