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ASINEX-ZINC01327712

 MMsINC code: MMs00235896
Type: Neutral
Formula: C22H27N3O4S3
SMILES:   s1c2c(nc1C1CCN(S(=O)(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)CC1)cccc2
InChI:   InChI=1/C22H27N3O4S3/c1-3-24(4-2)31(26,27)18-9-11-19(12-10-18)32(28,29)25-15-13-17(14-16-25)22-23-20-7-5-6-8-21(20)30-22/h5-12,17H,3-4,13-16H2,1-2H3

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Potential Energy
Epot(MMFF94)=43.5439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.673 g/mol  logS: -4.63966  SlogP: 3.8951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794902  Sterimol/B1: 2.41575  Sterimol/B2: 5.47958  Sterimol/B3: 5.67096
  Sterimol/B4: 6.952  Sterimol/L: 18.9515 
 
 Surface and Volume Properties
  Accessible surface: 727.945  Positive charged surface: 421.986  Negative charged surface: 305.959  Volume: 438.125
  Hydrophobic surface: 555.088  Hydrophilic surface: 172.857
 
 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.