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ASINEX-ZINC02470647

 MMsINC code: MMs00272088
Type: Neutral
Formula: C21H18N4O2S
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1ccc(NC(=O)C)cc1)C)-c1ccccc1
InChI:   InChI=1/C21H18N4O2S/c1-13-18-12-19(28-21(18)25(24-13)17-6-4-3-5-7-17)20(27)23-16-10-8-15(9-11-16)22-14(2)26/h3-12H,1-2H3,(H,22,26)(H,23,27)

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Potential Energy
Epot(MMFF94)=125.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.467 g/mol  logS: -6.44947  SlogP: 4.60612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165129  Sterimol/B1: 2.01412  Sterimol/B2: 2.55299  Sterimol/B3: 3.6927
  Sterimol/B4: 9.57837  Sterimol/L: 20.8707 
 
 Surface and Volume Properties
  Accessible surface: 664.726  Positive charged surface: 349.85  Negative charged surface: 309.199  Volume: 360.5
  Hydrophobic surface: 561.857  Hydrophilic surface: 102.869
 
 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.