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ASINEX-ZINC02571737

 MMsINC code: MMs00275122
Type: Neutral
Formula: C9H10O3S
SMILES:   S(CCO)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C9H10O3S/c10-5-6-13-8-3-1-7(2-4-8)9(11)12/h1-4,10H,5-6H2,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.242 g/mol  logS: -2.17314  SlogP: 1.4692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126927  Sterimol/B1: 2.37387  Sterimol/B2: 2.37689  Sterimol/B3: 2.93354
  Sterimol/B4: 4.88484  Sterimol/L: 13.7645 
 
 Surface and Volume Properties
  Accessible surface: 391.063  Positive charged surface: 229.2  Negative charged surface: 161.863  Volume: 177.5
  Hydrophobic surface: 209.077  Hydrophilic surface: 181.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00275123
ASINEX-ZINC02571737