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ASINEX-ZINC02559445

 MMsINC code: MMs00274792
Type: Ionized
Formula: C8H9O2S-
SMILES:   s1cc(cc1CCC)C(=O)[O-]
InChI:   InChI=1/C8H10O2S/c1-2-3-7-4-6(5-11-7)8(9)10/h4-5H,2-3H2,1H3,(H,9,10)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.6418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.224 g/mol  logS: -2.29886  SlogP: 1.06407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635019  Sterimol/B1: 2.48541  Sterimol/B2: 3.11466  Sterimol/B3: 3.69328
  Sterimol/B4: 4.36065  Sterimol/L: 12.1465 
 
 Surface and Volume Properties
  Accessible surface: 358.075  Positive charged surface: 181.201  Negative charged surface: 176.874  Volume: 158.625
  Hydrophobic surface: 240.63  Hydrophilic surface: 117.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs00274791
ASINEX-ZINC02559445