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ASINEX-ZINC04935319

 MMsINC code: MMs00405426
Type: Neutral
Formula: C20H25N3O5S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCc1ncccc1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C20H25N3O5S/c1-27-18-9-8-17(12-19(18)28-2)29(25,26)23-11-5-6-15(14-23)20(24)22-13-16-7-3-4-10-21-16/h3-4,7-10,12,15H,5-6,11,13-14H2,1-2H3,(H,22,24)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=73.3512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.502 g/mol  logS: -2.54331  SlogP: 2.0823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407598  Sterimol/B1: 1.969  Sterimol/B2: 2.81947  Sterimol/B3: 5.34618
  Sterimol/B4: 8.0416  Sterimol/L: 20.4663 
 
 Surface and Volume Properties
  Accessible surface: 699.294  Positive charged surface: 497.363  Negative charged surface: 201.931  Volume: 381.625
  Hydrophobic surface: 572.94  Hydrophilic surface: 126.354
 
 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.