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CHEMBRIDGE-ZINC02861284

 MMsINC code: MMs00728426
Type: Neutral
Formula: C19H19N3O2S
SMILES:   S(CC(=O)NC(C)c1ccccc1)c1oc(nn1)-c1cc(ccc1)C
InChI:   InChI=1/C19H19N3O2S/c1-13-7-6-10-16(11-13)18-21-22-19(24-18)25-12-17(23)20-14(2)15-8-4-3-5-9-15/h3-11,14H,12H2,1-2H3,(H,20,23)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=65.5386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -7.71665  SlogP: 4.11002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207105  Sterimol/B1: 2.65357  Sterimol/B2: 3.47578  Sterimol/B3: 3.77387
  Sterimol/B4: 6.22282  Sterimol/L: 20.6448 
 
 Surface and Volume Properties
  Accessible surface: 649.207  Positive charged surface: 349.45  Negative charged surface: 299.757  Volume: 336.25
  Hydrophobic surface: 487.982  Hydrophilic surface: 161.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.