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ENAMINE-ZINC05603785

 MMsINC code: MMs01626963
Type: Neutral
Formula: C22H18N6OS
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1n(nc(c1)C)-c1ncccc1)C)-c1ccccc1
InChI:   InChI=1/C22H18N6OS/c1-14-12-20(28(25-14)19-10-6-7-11-23-19)24-21(29)18-13-17-15(2)26-27(22(17)30-18)16-8-4-3-5-9-16/h3-13H,1-2H3,(H,24,29)

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Potential Energy
Epot(MMFF94)=145.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.493 g/mol  logS: -6.0717  SlogP: 4.53684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146534  Sterimol/B1: 2.64641  Sterimol/B2: 2.92957  Sterimol/B3: 3.68085
  Sterimol/B4: 9.43503  Sterimol/L: 17.7938 
 
 Surface and Volume Properties
  Accessible surface: 693.514  Positive charged surface: 372.715  Negative charged surface: 314.641  Volume: 381.125
  Hydrophobic surface: 623.959  Hydrophilic surface: 69.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.