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PUBCHEM-ZINC05375092

 MMsINC code: MMs03250307
Type: Neutral
Formula: C15H14N4O2S
SMILES:   s1nc2c(n1)ccc(NCCCc1ccccc1)c2[N+](=O)[O-]
InChI:   InChI=1/C15H14N4O2S/c20-19(21)15-13(9-8-12-14(15)18-22-17-12)16-10-4-7-11-5-2-1-3-6-11/h1-3,5-6,8-9,16H,4,7,10H2

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Potential Energy
Epot(MMFF94)=89.5285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.369 g/mol  logS: -4.51246  SlogP: 3.64417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515013  Sterimol/B1: 3.61698  Sterimol/B2: 3.62128  Sterimol/B3: 4.1697
  Sterimol/B4: 4.90565  Sterimol/L: 18.0257 
 
 Surface and Volume Properties
  Accessible surface: 546.855  Positive charged surface: 299.592  Negative charged surface: 247.263  Volume: 278.625
  Hydrophobic surface: 342.791  Hydrophilic surface: 204.064
 
 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.