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CHEMBRIDGE-ZINC03890171

 MMsINC code: MMs00756653
Type: Neutral
Formula: C19H16N4O3S
SMILES:   S1C=2N(N=C1COc1cc(ccc1)C)C(=N)\C(=C\c1oc(cc1)C)\C(=O)N=2
InChI:   InChI=1/C19H16N4O3S/c1-11-4-3-5-13(8-11)25-10-16-22-23-17(20)15(18(24)21-19(23)27-16)9-14-7-6-12(2)26-14/h3-9,20H,10H2,1-2H3/b15-9+,20-17-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.428 g/mol  logS: -6.73799  SlogP: 3.59461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170447  Sterimol/B1: 2.94745  Sterimol/B2: 3.03872  Sterimol/B3: 3.18485
  Sterimol/B4: 8.85444  Sterimol/L: 17.1979 
 
 Surface and Volume Properties
  Accessible surface: 650.477  Positive charged surface: 352.632  Negative charged surface: 297.845  Volume: 341.625
  Hydrophobic surface: 468.221  Hydrophilic surface: 182.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.