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CHEMBRIDGE-ZINC03890700

 MMsINC code: MMs00756662
Type: Tautomer
Formula: C18H14N4O3S
SMILES:   S1C=2N(N=C1COc1ccccc1C)C(=N)\C(=C\c1occc1)\C(=O)N=2
InChI:   InChI=1/C18H14N4O3S/c1-11-5-2-3-7-14(11)25-10-15-21-22-16(19)13(9-12-6-4-8-24-12)17(23)20-18(22)26-15/h2-9,19H,10H2,1H3/b13-9+,19-16-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.401 g/mol  logS: -6.11115  SlogP: 3.28619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178494  Sterimol/B1: 2.7701  Sterimol/B2: 3.15244  Sterimol/B3: 3.17054
  Sterimol/B4: 8.11447  Sterimol/L: 17.2088 
 
 Surface and Volume Properties
  Accessible surface: 605.037  Positive charged surface: 309.18  Negative charged surface: 295.857  Volume: 324.875
  Hydrophobic surface: 427.77  Hydrophilic surface: 177.267
 
 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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Parent related molecule:


MMs00756661
CHEMBRIDGE-ZINC03890700