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ASINEX-ZINC04354553

 MMsINC code: MMs00326842
Type: Neutral
Formula: C23H27N3O3S
SMILES:   s1c2cc(n(c2cc1)C)C(=O)N(CC(=O)NCc1ccc(OC)cc1)C1CCCC1
InChI:   InChI=1/C23H27N3O3S/c1-25-19-11-12-30-21(19)13-20(25)23(28)26(17-5-3-4-6-17)15-22(27)24-14-16-7-9-18(29-2)10-8-16/h7-13,17H,3-6,14-15H2,1-2H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=57.6852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -4.33117  SlogP: 4.5752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115313  Sterimol/B1: 2.16626  Sterimol/B2: 4.46996  Sterimol/B3: 5.72569
  Sterimol/B4: 6.11162  Sterimol/L: 18.0924 
 
 Surface and Volume Properties
  Accessible surface: 632.438  Positive charged surface: 438.154  Negative charged surface: 194.284  Volume: 414.75
  Hydrophobic surface: 563.778  Hydrophilic surface: 68.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.