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IFLAB-ZINC00144690

 MMsINC code: MMs01975367
Type: Neutral
Formula: C16H14N4O2S
SMILES:   s1c2CCCCc2c2c1ncnc2Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C16H14N4O2S/c21-20(22)11-5-3-4-10(8-11)19-15-14-12-6-1-2-7-13(12)23-16(14)18-9-17-15/h3-5,8-9H,1-2,6-7H2,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=83.8507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.38 g/mol  logS: -6.36329  SlogP: 4.22184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391525  Sterimol/B1: 2.28046  Sterimol/B2: 3.84213  Sterimol/B3: 4.90865
  Sterimol/B4: 6.08375  Sterimol/L: 14.9827 
 
 Surface and Volume Properties
  Accessible surface: 525.928  Positive charged surface: 289.398  Negative charged surface: 230.699  Volume: 285.25
  Hydrophobic surface: 375.264  Hydrophilic surface: 150.664
 
 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.