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ENAMINE-ZINC02649934

 MMsINC code: MMs01274691
Type: Neutral
Formula: C23H20N6O3S2
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(cc1)-c1oc(cc1)\C=N\NC(=S)Nc1ccc(cc
1)C
InChI:   InChI=1/C23H20N6O3S2/c1-16-3-7-18(8-4-16)27-23(33)28-26-15-19-9-12-21(32-19)17-5-10-20(11-6-17)34(30,31)29-22-24-13-2-14-25-22/h2-15H,1H3,(H,24,25,29)(H2,27,28,33)/b26-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.584 g/mol  logS: -8.25751  SlogP: 4.16632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491005  Sterimol/B1: 2.30522  Sterimol/B2: 4.31109  Sterimol/B3: 4.53911
  Sterimol/B4: 10.197  Sterimol/L: 20.8367 
 
 Surface and Volume Properties
  Accessible surface: 789.7  Positive charged surface: 443.869  Negative charged surface: 345.83  Volume: 433.75
  Hydrophobic surface: 548.726  Hydrophilic surface: 240.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.