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ASINEX-ZINC00931262

 MMsINC code: MMs00224778
Type: Neutral
Formula: C21H29N3O5S2
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ccccc1OC)c1ccc(S(=O)(=O)N(CC)CC)cc1
InChI:   InChI=1/C21H29N3O5S2/c1-4-23(5-2)30(25,26)18-10-12-19(13-11-18)31(27,28)24-16-14-22(15-17-24)20-8-6-7-9-21(20)29-3/h6-13H,4-5,14-17H2,1-3H3

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Potential Energy
Epot(MMFF94)=134.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.611 g/mol  logS: -3.78739  SlogP: 2.2366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737023  Sterimol/B1: 2.38318  Sterimol/B2: 4.63653  Sterimol/B3: 5.42443
  Sterimol/B4: 6.83703  Sterimol/L: 19.1435 
 
 Surface and Volume Properties
  Accessible surface: 710.767  Positive charged surface: 466.828  Negative charged surface: 243.939  Volume: 422.75
  Hydrophobic surface: 544.646  Hydrophilic surface: 166.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.