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ASINEX-ZINC01104452

 MMsINC code: MMs00229006
Type: Neutral
Formula: C22H18N4O2S
SMILES:   s1cccc1C(=O)Nc1n(ncc1C(=O)Nc1cc(ccc1)C)-c1ccccc1
InChI:   InChI=1/C22H18N4O2S/c1-15-7-5-8-16(13-15)24-21(27)18-14-23-26(17-9-3-2-4-10-17)20(18)25-22(28)19-11-6-12-29-19/h2-14H,1H3,(H,24,27)(H,25,28)

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Potential Energy
Epot(MMFF94)=127.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.478 g/mol  logS: -6.07062  SlogP: 4.74682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505643  Sterimol/B1: 2.59485  Sterimol/B2: 4.50821  Sterimol/B3: 4.58531
  Sterimol/B4: 7.82687  Sterimol/L: 18.0759 
 
 Surface and Volume Properties
  Accessible surface: 668.273  Positive charged surface: 354.901  Negative charged surface: 313.372  Volume: 374.125
  Hydrophobic surface: 599.689  Hydrophilic surface: 68.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.