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PUBCHEM-ZINC06896691

 MMsINC code: MMs03894254
Type: Ionized
Formula: C15H12N3O2S-
SMILES:   S=C(Nc1ccccc1)N\N=C\c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C15H13N3O2S/c19-14(20)12-8-6-11(7-9-12)10-16-18-15(21)17-13-4-2-1-3-5-13/h1-10H,(H,19,20)(H2,17,18,21)/p-1/b16-10+

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Potential Energy
Epot(MMFF94)=58.5881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.346 g/mol  logS: -4.70025  SlogP: 1.3706  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.42946e-07  Sterimol/B1: 2.33035  Sterimol/B2: 2.33565  Sterimol/B3: 3.23798
  Sterimol/B4: 7.64863  Sterimol/L: 17.1134 
 
 Surface and Volume Properties
  Accessible surface: 542.673  Positive charged surface: 240.658  Negative charged surface: 302.015  Volume: 275.375
  Hydrophobic surface: 329.575  Hydrophilic surface: 213.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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MMs03894253
PUBCHEM-ZINC06896691