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ASINEX-ZINC00933762

 MMsINC code: MMs00226015
Type: Neutral
Formula: C23H25ClN2O5S3
SMILES:   Clc1ccc(cc1)CN(S(=O)(=O)c1ccc(S(=O)(=O)NCC2OCCC2)cc1)Cc1sccc
1
InChI:   InChI=1/C23H25ClN2O5S3/c24-19-7-5-18(6-8-19)16-26(17-21-4-2-14-32-21)34(29,30)23-11-9-22(10-12-23)33(27,28)25-15-20-3-1-13-31-20/h2,4-12,14,20,25H,1,3,13,15-17H2/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=55.5534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 541.113 g/mol  logS: -5.9082  SlogP: 4.7827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607498  Sterimol/B1: 2.90515  Sterimol/B2: 3.77446  Sterimol/B3: 5.46911
  Sterimol/B4: 9.31297  Sterimol/L: 21.8518 
 
 Surface and Volume Properties
  Accessible surface: 761.529  Positive charged surface: 385.779  Negative charged surface: 375.75  Volume: 456.375
  Hydrophobic surface: 613.577  Hydrophilic surface: 147.952
 
 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.