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ASINEX-ZINC04141671

 MMsINC code: MMs00310307
Type: Neutral
Formula: C12H10N4O4S
SMILES:   s1c([N+](=O)[O-])cnc1NC(=O)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C12H10N4O4S/c1-7(17)14-9-4-2-8(3-5-9)11(18)15-12-13-6-10(21-12)16(19)20/h2-6H,1H3,(H,14,17)(H,13,15,18)

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Potential Energy
Epot(MMFF94)=66.8654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.302 g/mol  logS: -4.13718  SlogP: 2.262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00548755  Sterimol/B1: 2.4965  Sterimol/B2: 2.5125  Sterimol/B3: 3.07691
  Sterimol/B4: 5.09651  Sterimol/L: 18.4025 
 
 Surface and Volume Properties
  Accessible surface: 515.931  Positive charged surface: 250.166  Negative charged surface: 265.766  Volume: 249.625
  Hydrophobic surface: 315.435  Hydrophilic surface: 200.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.