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ASINEX-ZINC01363853

 MMsINC code: MMs00247760
Type: Neutral
Formula: C20H22N6O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1ccc(cc1)C)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C20H22N6O3S/c1-15-4-6-17(7-5-15)22-20(27)16-3-2-12-25(13-16)30(28,29)19-10-8-18(9-11-19)26-14-21-23-24-26/h4-11,14,16H,2-3,12-13H2,1H3,(H,22,27)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=77.4617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.501 g/mol  logS: -3.7461  SlogP: 2.01012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419804  Sterimol/B1: 3.02561  Sterimol/B2: 3.2531  Sterimol/B3: 4.75734
  Sterimol/B4: 8.01499  Sterimol/L: 20.2716 
 
 Surface and Volume Properties
  Accessible surface: 681.513  Positive charged surface: 365.369  Negative charged surface: 283.291  Volume: 382.375
  Hydrophobic surface: 546.99  Hydrophilic surface: 134.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.