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CHEMBRIDGE-ZINC03904845

 MMsINC code: MMs00757439
Type: Ionized
Formula: C13H19N4O3S+
SMILES:   S=C(Nc1ccc([N+](=O)[O-])cc1)NCC[NH+]1CCOCC1
InChI:   InChI=1/C13H18N4O3S/c18-17(19)12-3-1-11(2-4-12)15-13(21)14-5-6-16-7-9-20-10-8-16/h1-4H,5-10H2,(H2,14,15,21)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.386 g/mol  logS: -3.60004  SlogP: -0.2037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293454  Sterimol/B1: 2.71047  Sterimol/B2: 3.52891  Sterimol/B3: 3.72864
  Sterimol/B4: 4.57471  Sterimol/L: 18.8681 
 
 Surface and Volume Properties
  Accessible surface: 555.828  Positive charged surface: 347.746  Negative charged surface: 208.082  Volume: 286.75
  Hydrophobic surface: 346.932  Hydrophilic surface: 208.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00757438
CHEMBRIDGE-ZINC03904845