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CHEMBRIDGE-ZINC04685215

 MMsINC code: MMs00776673
Type: Neutral
Formula: C13H18N4O2S
SMILES:   S=C(NCC)N1CCN(CC1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H18N4O2S/c1-2-14-13(20)16-9-7-15(8-10-16)11-3-5-12(6-4-11)17(18)19/h3-6H,2,7-10H2,1H3,(H,14,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.379 g/mol  logS: -3.93995  SlogP: 1.6112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063224  Sterimol/B1: 2.32231  Sterimol/B2: 2.57883  Sterimol/B3: 4.57713
  Sterimol/B4: 6.19502  Sterimol/L: 16.8069 
 
 Surface and Volume Properties
  Accessible surface: 521  Positive charged surface: 305.096  Negative charged surface: 215.904  Volume: 270
  Hydrophobic surface: 335.823  Hydrophilic surface: 185.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.