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ASINEX-ZINC00335718

 MMsINC code: MMs00120317
Type: Ionized
Formula: C11H9O2S-
SMILES:   s1cc(c2cc(ccc12)C)CC(=O)[O-]
InChI:   InChI=1/C11H10O2S/c1-7-2-3-10-9(4-7)8(6-14-10)5-11(12)13/h2-4,6H,5H2,1H3,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.257 g/mol  logS: -3.65055  SlogP: 1.50209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620603  Sterimol/B1: 2.68778  Sterimol/B2: 2.93036  Sterimol/B3: 3.39344
  Sterimol/B4: 6.53861  Sterimol/L: 10.9832 
 
 Surface and Volume Properties
  Accessible surface: 387.852  Positive charged surface: 175.254  Negative charged surface: 208.528  Volume: 189.125
  Hydrophobic surface: 306.716  Hydrophilic surface: 81.136
 
 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:


MMs00120316
ASINEX-ZINC00335718