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ASINEX-ZINC01326105

 MMsINC code: MMs00235272
Type: Neutral
Formula: C22H21N3OS2
SMILES:   s1c2CC(CCc2c2c1nc(nc2SCC(=O)c1c2c([nH]c1)cccc2)C)C
InChI:   InChI=1/C22H21N3OS2/c1-12-7-8-15-19(9-12)28-22-20(15)21(24-13(2)25-22)27-11-18(26)16-10-23-17-6-4-3-5-14(16)17/h3-6,10,12,23H,7-9,11H2,1-2H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=78.7147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.562 g/mol  logS: -7.8708  SlogP: 5.58076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011613  Sterimol/B1: 2.2242  Sterimol/B2: 2.92585  Sterimol/B3: 2.99315
  Sterimol/B4: 10.6627  Sterimol/L: 18.6527 
 
 Surface and Volume Properties
  Accessible surface: 666.979  Positive charged surface: 394.292  Negative charged surface: 261.258  Volume: 379.75
  Hydrophobic surface: 515.068  Hydrophilic surface: 151.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.