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ENAMINE-ZINC04863183

 MMsINC code: MMs01558016
Type: Neutral
Formula: C22H18N4O2S
SMILES:   S(C(C(=O)\N=C(\Nc1oc2c(n1)cccc2)/N)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H18N4O2S/c23-21(26-22-24-17-13-7-8-14-18(17)28-22)25-20(27)19(15-9-3-1-4-10-15)29-16-11-5-2-6-12-16/h1-14,19H,(H3,23,24,25,26,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.478 g/mol  logS: -7.83165  SlogP: 4.7101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212876  Sterimol/B1: 2.47992  Sterimol/B2: 4.16066  Sterimol/B3: 5.15679
  Sterimol/B4: 10.6456  Sterimol/L: 16.4505 
 
 Surface and Volume Properties
  Accessible surface: 661.15  Positive charged surface: 369.727  Negative charged surface: 291.423  Volume: 372.75
  Hydrophobic surface: 495.916  Hydrophilic surface: 165.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.