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CHEMBLOCK-ZINC00108268

 MMsINC code: MMs00498848
Type: Ionized
Formula: C13H8N3O2S-
SMILES:   s1c2nc(ccc2c(N)c1C(=O)[O-])-c1ccncc1
InChI:   InChI=1/C13H9N3O2S/c14-10-8-1-2-9(7-3-5-15-6-4-7)16-12(8)19-11(10)13(17)18/h1-6H,14H2,(H,17,18)/p-1

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Potential Energy
Epot(MMFF94)=44.1521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.292 g/mol  logS: -3.63236  SlogP: 1.304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153917  Sterimol/B1: 2.22369  Sterimol/B2: 2.46072  Sterimol/B3: 2.91421
  Sterimol/B4: 6.13301  Sterimol/L: 14.7451 
 
 Surface and Volume Properties
  Accessible surface: 453.232  Positive charged surface: 239.828  Negative charged surface: 203.625  Volume: 228.25
  Hydrophobic surface: 282.931  Hydrophilic surface: 170.301
 
 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:


MMs00498847
CHEMBLOCK-ZINC00108268