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PUBCHEM-ZINC05042045

 MMsINC code: MMs03192193
Type: Neutral
Formula: C15H22N4O3S
SMILES:   S=C(NCCCOC)N1CCN(CC1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H22N4O3S/c1-22-12-2-7-16-15(23)18-10-8-17(9-11-18)13-3-5-14(6-4-13)19(20)21/h3-6H,2,7-12H2,1H3,(H,16,23)

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Potential Energy
Epot(MMFF94)=138.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.432 g/mol  logS: -3.95715  SlogP: 1.6278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487836  Sterimol/B1: 2.84084  Sterimol/B2: 3.17447  Sterimol/B3: 4.61667
  Sterimol/B4: 6.88244  Sterimol/L: 19.764 
 
 Surface and Volume Properties
  Accessible surface: 600.475  Positive charged surface: 395.599  Negative charged surface: 204.875  Volume: 313.25
  Hydrophobic surface: 430.88  Hydrophilic surface: 169.595
 
 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.