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PUBCHEM-ZINC02954821

 MMsINC code: MMs02966260
Type: Neutral
Formula: C18H19N3O4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(\N=C\c2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C18H19N3O4S/c22-21(23)17-8-4-15(5-9-17)14-19-16-6-10-18(11-7-16)26(24,25)20-12-2-1-3-13-20/h4-11,14H,1-3,12-13H2/b19-14+

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Potential Energy
Epot(MMFF94)=65.0842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.433 g/mol  logS: -4.76756  SlogP: 3.52  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419597  Sterimol/B1: 2.67418  Sterimol/B2: 3.94458  Sterimol/B3: 4.09646
  Sterimol/B4: 4.95329  Sterimol/L: 20.4888 
 
 Surface and Volume Properties
  Accessible surface: 623.788  Positive charged surface: 341.913  Negative charged surface: 281.875  Volume: 333.125
  Hydrophobic surface: 471.502  Hydrophilic surface: 152.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.