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OAKWOOD-ZINC02554016

 MMsINC code: MMs02545936
Type: Ionized
Formula: C14H13O2S-
SMILES:   s1c(-c2ccc(cc2)C)c(cc1C(=O)[O-])CC
InChI:   InChI=1/C14H14O2S/c1-3-10-8-12(14(15)16)17-13(10)11-6-4-9(2)5-7-11/h4-8H,3H2,1-2H3,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.322 g/mol  logS: -4.96619  SlogP: 2.64939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117623  Sterimol/B1: 2.52732  Sterimol/B2: 2.97752  Sterimol/B3: 4.3422
  Sterimol/B4: 7.91612  Sterimol/L: 14.1926 
 
 Surface and Volume Properties
  Accessible surface: 462.686  Positive charged surface: 246.529  Negative charged surface: 216.156  Volume: 239
  Hydrophobic surface: 348.674  Hydrophilic surface: 114.012
 
 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:


MMs02545935
OAKWOOD-ZINC02554016