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ASINEX-ZINC02266887

 MMsINC code: MMs00266674
Type: Neutral
Formula: C17H12N4O5S
SMILES:   s1c(cnc1NC(=O)c1cc([N+](=O)[O-])ccc1)Cc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C17H12N4O5S/c22-16(12-4-2-6-14(9-12)21(25)26)19-17-18-10-15(27-17)8-11-3-1-5-13(7-11)20(23)24/h1-7,9-10H,8H2,(H,18,19,22)

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Potential Energy
Epot(MMFF94)=98.4646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.372 g/mol  logS: -6.36255  SlogP: 3.80257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603774  Sterimol/B1: 2.66112  Sterimol/B2: 2.6658  Sterimol/B3: 5.46972
  Sterimol/B4: 6.40664  Sterimol/L: 18.745 
 
 Surface and Volume Properties
  Accessible surface: 607.69  Positive charged surface: 258.317  Negative charged surface: 349.373  Volume: 316.625
  Hydrophobic surface: 378.944  Hydrophilic surface: 228.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.