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ASINEX-ZINC01360080

 MMsINC code: MMs00245987
Type: Neutral
Formula: C22H25N3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)c1onc(n1)-c1ccc(cc1)C(C)C)c1ccccc1
InChI:   InChI=1/C22H25N3O3S/c1-16(2)17-10-12-18(13-11-17)21-23-22(28-24-21)19-7-6-14-25(15-19)29(26,27)20-8-4-3-5-9-20/h3-5,8-13,16,19H,6-7,14-15H2,1-2H3/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=75.3418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -6.85796  SlogP: 4.4283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547162  Sterimol/B1: 3.72196  Sterimol/B2: 4.60531  Sterimol/B3: 4.7477
  Sterimol/B4: 6.34755  Sterimol/L: 18.17 
 
 Surface and Volume Properties
  Accessible surface: 675.563  Positive charged surface: 399.73  Negative charged surface: 275.833  Volume: 387.625
  Hydrophobic surface: 534.022  Hydrophilic surface: 141.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.