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ASINEX-ZINC00783384

 MMsINC code: MMs00162328
Type: Neutral
Formula: C25H27ClN2O5S2
SMILES:   Clc1ccc(cc1)CN(S(=O)(=O)c1ccc(S(=O)(=O)NCC2OCCC2)cc1)Cc1cccc
c1
InChI:   InChI=1/C25H27ClN2O5S2/c26-22-10-8-21(9-11-22)19-28(18-20-5-2-1-3-6-20)35(31,32)25-14-12-24(13-15-25)34(29,30)27-17-23-7-4-16-33-23/h1-3,5-6,8-15,23,27H,4,7,16-19H2/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=58.2795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 535.085 g/mol  logS: -6.10153  SlogP: 4.7212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671314  Sterimol/B1: 2.41284  Sterimol/B2: 4.25411  Sterimol/B3: 5.0075
  Sterimol/B4: 10.8004  Sterimol/L: 20.7418 
 
 Surface and Volume Properties
  Accessible surface: 778.297  Positive charged surface: 417.337  Negative charged surface: 360.96  Volume: 467
  Hydrophobic surface: 626.532  Hydrophilic surface: 151.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.