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CHEMDIV-ZINC06797829

 MMsINC code: MMs01026322
Type: Ionized
Formula: C14H14NO2S-
SMILES:   s1c(ccc1C(=O)[O-])CNc1cc(ccc1)CC
InChI:   InChI=1/C14H15NO2S/c1-2-10-4-3-5-11(8-10)15-9-12-6-7-13(18-12)14(16)17/h3-8,15H,2,9H2,1H3,(H,16,17)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.337 g/mol  logS: -4.12782  SlogP: 2.55247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563444  Sterimol/B1: 2.27002  Sterimol/B2: 3.13872  Sterimol/B3: 4.546
  Sterimol/B4: 6.59633  Sterimol/L: 15.8076 
 
 Surface and Volume Properties
  Accessible surface: 503.054  Positive charged surface: 262.489  Negative charged surface: 240.565  Volume: 249.625
  Hydrophobic surface: 372.112  Hydrophilic surface: 130.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs01026321
CHEMDIV-ZINC06797829