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NCID-ZINC01645524

 MMsINC code: MMs02286359
Type: Ionized
Formula: C19H12N3O2S-
SMILES:   s1cccc1-c1nc2c(nc1Nc1ccc(cc1)C(=O)[O-])cccc2
InChI:   InChI=1/C19H13N3O2S/c23-19(24)12-7-9-13(10-8-12)20-18-17(16-6-3-11-25-16)21-14-4-1-2-5-15(14)22-18/h1-11H,(H,20,22)(H,23,24)/p-1

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Potential Energy
Epot(MMFF94)=98.8041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.39 g/mol  logS: -4.86324  SlogP: 3.4654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296419  Sterimol/B1: 2.74923  Sterimol/B2: 3.28883  Sterimol/B3: 3.4967
  Sterimol/B4: 10.2295  Sterimol/L: 15.4979 
 
 Surface and Volume Properties
  Accessible surface: 580.171  Positive charged surface: 269.374  Negative charged surface: 310.796  Volume: 314.25
  Hydrophobic surface: 444.922  Hydrophilic surface: 135.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02286358
NCID-ZINC01645524