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PUBCHEM-ZINC05553146

 MMsINC code: MMs03305238
Type: Ionized
Formula: C18H16N3O2S-
SMILES:   S\1c2c(N(CC(=O)[O-])/C/1=N\N=C(\C)/c1ccc(cc1)C)cccc2
InChI:   InChI=1/C18H17N3O2S/c1-12-7-9-14(10-8-12)13(2)19-20-18-21(11-17(22)23)15-5-3-4-6-16(15)24-18/h3-10H,11H2,1-2H3,(H,22,23)/p-1/b19-13+,20-18+

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Potential Energy
Epot(MMFF94)=92.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.411 g/mol  logS: -5.24975  SlogP: 2.43722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215477  Sterimol/B1: 2.44952  Sterimol/B2: 2.99748  Sterimol/B3: 3.83971
  Sterimol/B4: 6.73801  Sterimol/L: 17.5722 
 
 Surface and Volume Properties
  Accessible surface: 568.25  Positive charged surface: 298.827  Negative charged surface: 269.423  Volume: 318.125
  Hydrophobic surface: 439.245  Hydrophilic surface: 129.005
 
 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:


MMs03305237
PUBCHEM-ZINC05553146