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ASINEX-ZINC00880111

 MMsINC code: MMs00205527
Type: Neutral
Formula: C22H20N4O4S
SMILES:   S(=O)(=O)(NCc1oc(cc1)\C=C(/C(=O)NCc1cccnc1)\C#N)c1ccc(cc1)C
InChI:   InChI=1/C22H20N4O4S/c1-16-4-8-21(9-5-16)31(28,29)26-15-20-7-6-19(30-20)11-18(12-23)22(27)25-14-17-3-2-10-24-13-17/h2-11,13,26H,14-15H2,1H3,(H,25,27)/b18-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.492 g/mol  logS: -4.91784  SlogP: 3.2177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486752  Sterimol/B1: 3.38282  Sterimol/B2: 4.11358  Sterimol/B3: 4.28263
  Sterimol/B4: 7.45284  Sterimol/L: 19.9551 
 
 Surface and Volume Properties
  Accessible surface: 730.367  Positive charged surface: 425.689  Negative charged surface: 304.678  Volume: 396.125
  Hydrophobic surface: 533.654  Hydrophilic surface: 196.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.