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ASINEX-ZINC02502164

 MMsINC code: MMs00273894
Type: Neutral
Formula: C15H13N5O3S2
SMILES:   s1c(-c2nc(sc2)Nc2cc([N+](=O)[O-])ccc2)c(nc1NC(=O)C)C
InChI:   InChI=1/C15H13N5O3S2/c1-8-13(25-15(16-8)17-9(2)21)12-7-24-14(19-12)18-10-4-3-5-11(6-10)20(22)23/h3-7H,1-2H3,(H,18,19)(H,16,17,21)

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Potential Energy
Epot(MMFF94)=94.2503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.433 g/mol  logS: -5.62499  SlogP: 4.18522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159394  Sterimol/B1: 2.1315  Sterimol/B2: 2.52369  Sterimol/B3: 3.57425
  Sterimol/B4: 6.93315  Sterimol/L: 19.1993 
 
 Surface and Volume Properties
  Accessible surface: 597.668  Positive charged surface: 296.218  Negative charged surface: 301.45  Volume: 314.875
  Hydrophobic surface: 402.657  Hydrophilic surface: 195.011
 
 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.