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CHEMBRIDGE-ZINC04183511

 MMsINC code: MMs00765135
Type: Neutral
Formula: C19H13N3O2S
SMILES:   S1C=C(N2C1=NC(=O)/C(=C/c1ccc(O)cc1)/C2=N)c1ccccc1
InChI:   InChI=1/C19H13N3O2S/c20-17-15(10-12-6-8-14(23)9-7-12)18(24)21-19-22(17)16(11-25-19)13-4-2-1-3-5-13/h1-11,20,23H/b15-10-,20-17+

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Potential Energy
Epot(MMFF94)=105.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.398 g/mol  logS: -5.50446  SlogP: 3.69647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424925  Sterimol/B1: 1.66378  Sterimol/B2: 2.81171  Sterimol/B3: 4.52617
  Sterimol/B4: 7.59608  Sterimol/L: 16.8378 
 
 Surface and Volume Properties
  Accessible surface: 558.223  Positive charged surface: 280.894  Negative charged surface: 277.329  Volume: 312.25
  Hydrophobic surface: 366.353  Hydrophilic surface: 191.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.