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CHEMBRIDGE-ZINC01116728

 MMsINC code: MMs00663454
Type: Neutral
Formula: C20H19N3O2S
SMILES:   S(CC(=O)NC(C)c1ccccc1)C=1NC(=O)C=C(N=1)c1ccccc1
InChI:   InChI=1/C20H19N3O2S/c1-14(15-8-4-2-5-9-15)21-19(25)13-26-20-22-17(12-18(24)23-20)16-10-6-3-7-11-16/h2-12,14H,13H2,1H3,(H,21,25)(H,22,23,24)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=43.6075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.457 g/mol  logS: -6.04882  SlogP: 3.2194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355168  Sterimol/B1: 2.16451  Sterimol/B2: 3.95784  Sterimol/B3: 5.10092
  Sterimol/B4: 7.72103  Sterimol/L: 16.8932 
 
 Surface and Volume Properties
  Accessible surface: 646.999  Positive charged surface: 343.903  Negative charged surface: 303.097  Volume: 347.25
  Hydrophobic surface: 464.128  Hydrophilic surface: 182.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.