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CHEMBRIDGE-ZINC02861283

 MMsINC code: MMs00728425
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-/m0/s1

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Potential Energy
Epot(MMFF94)=65.3958 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: 0.0207682  Sterimol/B1: 2.65318  Sterimol/B2: 3.48023  Sterimol/B3: 3.77333
  Sterimol/B4: 6.22371  Sterimol/L: 20.6438 
 
 Surface and Volume Properties
  Accessible surface: 650.022  Positive charged surface: 350.142  Negative charged surface: 299.879  Volume: 335.5
  Hydrophobic surface: 488.059  Hydrophilic surface: 161.963
 
 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.