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CHEMBRIDGE-ZINC04703659

 MMsINC code: MMs00778923
Type: Neutral
Formula: C17H20N4O3S
SMILES:   s1cccc1C(=O)N1CCN(CC1)c1cc(NCC)c([N+](=O)[O-])cc1
InChI:   InChI=1/C17H20N4O3S/c1-2-18-14-12-13(5-6-15(14)21(23)24)19-7-9-20(10-8-19)17(22)16-4-3-11-25-16/h3-6,11-12,18H,2,7-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.438 g/mol  logS: -4.01618  SlogP: 3.0505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431708  Sterimol/B1: 2.4457  Sterimol/B2: 3.50681  Sterimol/B3: 3.79642
  Sterimol/B4: 8.1286  Sterimol/L: 16.6405 
 
 Surface and Volume Properties
  Accessible surface: 600.785  Positive charged surface: 342.101  Negative charged surface: 258.685  Volume: 324.75
  Hydrophobic surface: 445.448  Hydrophilic surface: 155.337
 
 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.