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ASINEX-ZINC00866133

 MMsINC code: MMs00199625
Type: Neutral
Formula: C21H23N3O4S2
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(cc1)C
InChI:   InChI=1/C21H23N3O4S2/c1-14-6-7-15(12-19(14)30(26,27)24-8-10-28-11-9-24)20(25)23-21-17(13-22)16-4-2-3-5-18(16)29-21/h6-7,12H,2-5,8-11H2,1H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=108.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.564 g/mol  logS: -5.12513  SlogP: 3.08014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272857  Sterimol/B1: 2.9897  Sterimol/B2: 3.66748  Sterimol/B3: 3.7812
  Sterimol/B4: 7.14662  Sterimol/L: 20.3723 
 
 Surface and Volume Properties
  Accessible surface: 678.136  Positive charged surface: 428.886  Negative charged surface: 249.25  Volume: 391.875
  Hydrophobic surface: 515.153  Hydrophilic surface: 162.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.