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ASINEX-ZINC00931149

 MMsINC code: MMs00224717
Type: Neutral
Formula: C26H24N4O3S
SMILES:   s1cccc1CN(C(C(=O)NCc1ccccc1)c1ccc(OC)cc1)C(=O)c1nccnc1
InChI:   InChI=1/C26H24N4O3S/c1-33-21-11-9-20(10-12-21)24(25(31)29-16-19-6-3-2-4-7-19)30(18-22-8-5-15-34-22)26(32)23-17-27-13-14-28-23/h2-15,17,24H,16,18H2,1H3,(H,29,31)/t24-/m0/s1

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Potential Energy
Epot(MMFF94)=185.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.569 g/mol  logS: -4.39498  SlogP: 4.8751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29267  Sterimol/B1: 2.17005  Sterimol/B2: 4.17859  Sterimol/B3: 7.98635
  Sterimol/B4: 8.84617  Sterimol/L: 16.2709 
 
 Surface and Volume Properties
  Accessible surface: 725.599  Positive charged surface: 487.332  Negative charged surface: 238.267  Volume: 442.875
  Hydrophobic surface: 643.675  Hydrophilic surface: 81.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.