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CHEMBRIDGE-ZINC00656580

 MMsINC code: MMs00638181
Type: Neutral
Formula: C18H18N2O5S
SMILES:   s1c(C)c(CC)c(C(OC)=O)c1NC(=O)\C=C\c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H18N2O5S/c1-4-14-11(2)26-17(16(14)18(22)25-3)19-15(21)10-7-12-5-8-13(9-6-12)20(23)24/h5-10H,4H2,1-3H3,(H,19,21)/b10-7+

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Potential Energy
Epot(MMFF94)=96.7507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.417 g/mol  logS: -5.98674  SlogP: 3.96559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195481  Sterimol/B1: 2.08257  Sterimol/B2: 4.52979  Sterimol/B3: 5.42637
  Sterimol/B4: 5.80351  Sterimol/L: 19.5554 
 
 Surface and Volume Properties
  Accessible surface: 641.842  Positive charged surface: 337.882  Negative charged surface: 303.96  Volume: 336.5
  Hydrophobic surface: 470.307  Hydrophilic surface: 171.535
 
 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.