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PUBCHEM-ZINC05041821

 MMsINC code: MMs03191991
Type: Neutral
Formula: C15H19N5O2S
SMILES:   S=C(Nc1ccc([N+](=O)[O-])cc1)N(Cc1cn(nc1C)CC)C
InChI:   InChI=1/C15H19N5O2S/c1-4-19-10-12(11(2)17-19)9-18(3)15(23)16-13-5-7-14(8-6-13)20(21)22/h5-8,10H,4,9H2,1-3H3,(H,16,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.416 g/mol  logS: -4.30456  SlogP: 3.48122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053404  Sterimol/B1: 2.53894  Sterimol/B2: 3.13763  Sterimol/B3: 4.2523
  Sterimol/B4: 8.33607  Sterimol/L: 16.1934 
 
 Surface and Volume Properties
  Accessible surface: 568.953  Positive charged surface: 336.477  Negative charged surface: 232.476  Volume: 308
  Hydrophobic surface: 386.997  Hydrophilic surface: 181.956
 
 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.