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ENAMINE-ZINC03446638

 MMsINC code: MMs01447868
Type: Neutral
Formula: C19H13ClN4OS2
SMILES:   Clc1ccc(nc1)NC(=O)CSc1nc(nc2c1cccc2)-c1sccc1
InChI:   InChI=1/C19H13ClN4OS2/c20-12-7-8-16(21-10-12)23-17(25)11-27-19-13-4-1-2-5-14(13)22-18(24-19)15-6-3-9-26-15/h1-10H,11H2,(H,21,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.925 g/mol  logS: -7.55913  SlogP: 5.1375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0023138  Sterimol/B1: 2.27912  Sterimol/B2: 2.47053  Sterimol/B3: 2.56491
  Sterimol/B4: 11.1857  Sterimol/L: 18.7842 
 
 Surface and Volume Properties
  Accessible surface: 651.578  Positive charged surface: 302.556  Negative charged surface: 343.487  Volume: 354
  Hydrophobic surface: 535.289  Hydrophilic surface: 116.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.