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CHEMBRIDGE-ZINC04949508

 MMsINC code: MMs00813314
Type: Neutral
Formula: C20H19N3O4S
SMILES:   S1\C(=C/c2oc(cc2)-c2cc([N+](=O)[O-])ccc2)\C(=O)N=C1N1CC(CCC1
)C
InChI:   InChI=1/C20H19N3O4S/c1-13-4-3-9-22(12-13)20-21-19(24)18(28-20)11-16-7-8-17(27-16)14-5-2-6-15(10-14)23(25)26/h2,5-8,10-11,13H,3-4,9,12H2,1H3/b18-11+/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=91.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.455 g/mol  logS: -6.97234  SlogP: 4.557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164253  Sterimol/B1: 2.50819  Sterimol/B2: 3.76719  Sterimol/B3: 3.91911
  Sterimol/B4: 8.62887  Sterimol/L: 17.8941 
 
 Surface and Volume Properties
  Accessible surface: 647.715  Positive charged surface: 365.105  Negative charged surface: 282.61  Volume: 358.625
  Hydrophobic surface: 453.264  Hydrophilic surface: 194.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.