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NCID-ZINC01748687

 MMsINC code: MMs02361524
Type: Neutral
Formula: C14H16N4O3S
SMILES:   S=C1N=C(NC(C)=C1CCCOc1ccc([N+](=O)[O-])cc1)N
InChI:   InChI=1/C14H16N4O3S/c1-9-12(13(22)17-14(15)16-9)3-2-8-21-11-6-4-10(5-7-11)18(19)20/h4-7H,2-3,8H2,1H3,(H3,15,16,17,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.373 g/mol  logS: -4.90148  SlogP: 2.2731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052535  Sterimol/B1: 2.27594  Sterimol/B2: 2.94266  Sterimol/B3: 5.01679
  Sterimol/B4: 6.75705  Sterimol/L: 18.6092 
 
 Surface and Volume Properties
  Accessible surface: 552.505  Positive charged surface: 284.414  Negative charged surface: 268.09  Volume: 283.5
  Hydrophobic surface: 285.867  Hydrophilic surface: 266.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.