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PUBCHEM-ZINC05625806

 MMsINC code: MMs03328367
Type: Neutral
Formula: C19H19N3O2S2
SMILES:   s1cccc1CNC(=O)CSC=1NC(=O)C(Cc2ccccc2)=C(N=1)C
InChI:   InChI=1/C19H19N3O2S2/c1-13-16(10-14-6-3-2-4-7-14)18(24)22-19(21-13)26-12-17(23)20-11-15-8-5-9-25-15/h2-9H,10-12H2,1H3,(H,20,23)(H,21,22,24)

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Potential Energy
Epot(MMFF94)=32.5002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.512 g/mol  logS: -5.6067  SlogP: 3.36637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574751  Sterimol/B1: 2.28507  Sterimol/B2: 3.82985  Sterimol/B3: 5.78391
  Sterimol/B4: 5.99655  Sterimol/L: 18.9838 
 
 Surface and Volume Properties
  Accessible surface: 654.24  Positive charged surface: 355.553  Negative charged surface: 298.687  Volume: 355.625
  Hydrophobic surface: 493.462  Hydrophilic surface: 160.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.