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OAKWOOD-ZINC02538888

 MMsINC code: MMs02545553
Type: Ionized
Formula: C15H15O2S-
SMILES:   s1c(-c2ccc(cc2)C(C)C)c(cc1C(=O)[O-])C
InChI:   InChI=1/C15H16O2S/c1-9(2)11-4-6-12(7-5-11)14-10(3)8-13(18-14)15(16)17/h4-9H,1-3H3,(H,16,17)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.349 g/mol  logS: -5.48141  SlogP: 3.21042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690241  Sterimol/B1: 2.06554  Sterimol/B2: 2.98946  Sterimol/B3: 3.85441
  Sterimol/B4: 7.12294  Sterimol/L: 15.4585 
 
 Surface and Volume Properties
  Accessible surface: 493.319  Positive charged surface: 260.416  Negative charged surface: 232.903  Volume: 253.875
  Hydrophobic surface: 365.435  Hydrophilic surface: 127.884
 
 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:


MMs02545552
OAKWOOD-ZINC02538888