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ASINEX-ZINC01327680

 MMsINC code: MMs00235886
Type: Neutral
Formula: C22H25N3O4S3
SMILES:   s1c2c(nc1C1CCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC1)cccc2
InChI:   InChI=1/C22H25N3O4S3/c26-31(27,24-13-3-4-14-24)18-7-9-19(10-8-18)32(28,29)25-15-11-17(12-16-25)22-23-20-5-1-2-6-21(20)30-22/h1-2,5-10,17H,3-4,11-16H2

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Potential Energy
Epot(MMFF94)=45.5833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.657 g/mol  logS: -4.53762  SlogP: 3.6491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643447  Sterimol/B1: 3.50352  Sterimol/B2: 3.60591  Sterimol/B3: 3.64916
  Sterimol/B4: 8.76572  Sterimol/L: 19.7802 
 
 Surface and Volume Properties
  Accessible surface: 731.311  Positive charged surface: 430.092  Negative charged surface: 301.219  Volume: 426.25
  Hydrophobic surface: 592.018  Hydrophilic surface: 139.293
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.