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PUBCHEM-ZINC05041664

 MMsINC code: MMs03191835
Type: Neutral
Formula: C14H18N4O2S
SMILES:   S=C(NCC=C)N1CCN(CC1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H18N4O2S/c1-2-7-15-14(21)17-10-8-16(9-11-17)12-3-5-13(6-4-12)18(19)20/h2-6H,1,7-11H2,(H,15,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.39 g/mol  logS: -4.10897  SlogP: 1.7773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756261  Sterimol/B1: 2.43433  Sterimol/B2: 2.46072  Sterimol/B3: 5.23703
  Sterimol/B4: 6.76888  Sterimol/L: 16.8784 
 
 Surface and Volume Properties
  Accessible surface: 548.633  Positive charged surface: 299.615  Negative charged surface: 249.019  Volume: 283.625
  Hydrophobic surface: 329.576  Hydrophilic surface: 219.057
 
 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.