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ASINEX-ZINC01347580

 MMsINC code: MMs00242253
Type: Neutral
Formula: C24H26N4OS
SMILES:   s1cccc1C(=O)Nc1ccc(cc1)-c1nc2n(C=C(C=C2)C)c1NC(CC)(C)C
InChI:   InChI=1/C24H26N4OS/c1-5-24(3,4)27-22-21(26-20-13-8-16(2)15-28(20)22)17-9-11-18(12-10-17)25-23(29)19-7-6-14-30-19/h6-15,27H,5H2,1-4H3,(H,25,29)

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Potential Energy
Epot(MMFF94)=321.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.565 g/mol  logS: -6.09563  SlogP: 6.352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229876  Sterimol/B1: 2.57243  Sterimol/B2: 3.41956  Sterimol/B3: 3.72557
  Sterimol/B4: 9.67426  Sterimol/L: 20.4301 
 
 Surface and Volume Properties
  Accessible surface: 688.377  Positive charged surface: 374.304  Negative charged surface: 314.073  Volume: 403.5
  Hydrophobic surface: 583.789  Hydrophilic surface: 104.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.