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NCID-ZINC03954401

 MMsINC code: MMs02382305
Type: Neutral
Formula: C11H10N4O3S
SMILES:   S(=O)(=O)(N)c1ccc(N=NC2=CC=CNC2=O)cc1
InChI:   InChI=1/C11H10N4O3S/c12-19(17,18)9-5-3-8(4-6-9)14-15-10-2-1-7-13-11(10)16/h1-7H,(H,13,16)(H2,12,17,18)/b15-14+

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Potential Energy
Epot(MMFF94)=36.9087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.292 g/mol  logS: -2.84578  SlogP: 0.9451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195735  Sterimol/B1: 2.80949  Sterimol/B2: 2.9925  Sterimol/B3: 3.02045
  Sterimol/B4: 5.45317  Sterimol/L: 16.0867 
 
 Surface and Volume Properties
  Accessible surface: 477.985  Positive charged surface: 234.742  Negative charged surface: 243.244  Volume: 230.25
  Hydrophobic surface: 269.29  Hydrophilic surface: 208.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02382306
NCID-ZINC03954401