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CHEMDIV-ZINC00247209

 MMsINC code: MMs00845897
Type: Ionized
Formula: C18H14NO2S-
SMILES:   s1c(-c2ccccc2)c(Cc2ccccc2)c(C(=O)[O-])c1N
InChI:   InChI=1/C18H15NO2S/c19-17-15(18(20)21)14(11-12-7-3-1-4-8-12)16(22-17)13-9-5-2-6-10-13/h1-10H,11,19H2,(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.381 g/mol  logS: -5.49873  SlogP: 2.95157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196534  Sterimol/B1: 2.39672  Sterimol/B2: 2.88722  Sterimol/B3: 4.47006
  Sterimol/B4: 8.73956  Sterimol/L: 13.2708 
 
 Surface and Volume Properties
  Accessible surface: 501.708  Positive charged surface: 270.456  Negative charged surface: 231.252  Volume: 291.875
  Hydrophobic surface: 382.233  Hydrophilic surface: 119.475
 
 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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Parent related molecule:


MMs00845896
CHEMDIV-ZINC00247209