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ASINEX-ZINC00921028

 MMsINC code: MMs00221066
Type: Neutral
Formula: C21H26N2O4S2
SMILES:   S(=O)(=O)(N1CCC(CC1)C)c1ccc(S(=O)(=O)N2CCc3c(C2)cccc3)cc1
InChI:   InChI=1/C21H26N2O4S2/c1-17-10-13-22(14-11-17)28(24,25)20-6-8-21(9-7-20)29(26,27)23-15-12-18-4-2-3-5-19(18)16-23/h2-9,17H,10-16H2,1H3

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Potential Energy
Epot(MMFF94)=46.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.581 g/mol  logS: -4.43314  SlogP: 3.12057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273838  Sterimol/B1: 3.69066  Sterimol/B2: 4.18127  Sterimol/B3: 4.18539
  Sterimol/B4: 4.61923  Sterimol/L: 21.4387 
 
 Surface and Volume Properties
  Accessible surface: 673.05  Positive charged surface: 410.345  Negative charged surface: 262.705  Volume: 391.125
  Hydrophobic surface: 544.349  Hydrophilic surface: 128.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.