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ASINEX-ZINC00858213

 MMsINC code: MMs00196203
Type: Neutral
Formula: C22H30N2O5S2
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)c1ccc(S(=O)(=O)N(CCC)CCC)cc1
InChI:   InChI=1/C22H30N2O5S2/c1-6-13-24(14-7-2)31(27,28)18-11-9-17(10-12-18)20(25)23-21-19(22(26)29-8-3)15(4)16(5)30-21/h9-12H,6-8,13-14H2,1-5H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=77.2862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.623 g/mol  logS: -5.4742  SlogP: 4.60464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632109  Sterimol/B1: 2.24091  Sterimol/B2: 3.74839  Sterimol/B3: 6.76841
  Sterimol/B4: 8.57588  Sterimol/L: 20.0478 
 
 Surface and Volume Properties
  Accessible surface: 769.413  Positive charged surface: 459.992  Negative charged surface: 309.421  Volume: 437.5
  Hydrophobic surface: 586.92  Hydrophilic surface: 182.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.