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CHEMDIV-ZINC03863501

 MMsINC code: MMs00916883
Type: Ionized
Formula: C14H13N2O2S-
SMILES:   S(Cc1cc(ccc1)C(=O)[O-])c1nc(cc(n1)C)C
InChI:   InChI=1/C14H14N2O2S/c1-9-6-10(2)16-14(15-9)19-8-11-4-3-5-12(7-11)13(17)18/h3-7H,8H2,1-2H3,(H,17,18)/p-1

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Potential Energy
Epot(MMFF94)=30.3322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.336 g/mol  logS: -4.53541  SlogP: 2.01564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760478  Sterimol/B1: 2.12017  Sterimol/B2: 3.21102  Sterimol/B3: 4.68529
  Sterimol/B4: 6.92365  Sterimol/L: 15.522 
 
 Surface and Volume Properties
  Accessible surface: 522.552  Positive charged surface: 278.803  Negative charged surface: 243.748  Volume: 256.625
  Hydrophobic surface: 368.74  Hydrophilic surface: 153.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00916882
CHEMDIV-ZINC03863501