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PUBCHEM-ZINC00656417

 MMsINC code: MMs02721638
Type: Neutral
Formula: C20H23ClN2O4S
SMILES:   Clc1cccc(N(S(=O)(=O)c2ccccc2)CC(=O)NCC2OCCC2)c1C
InChI:   InChI=1/C20H23ClN2O4S/c1-15-18(21)10-5-11-19(15)23(28(25,26)17-8-3-2-4-9-17)14-20(24)22-13-16-7-6-12-27-16/h2-5,8-11,16H,6-7,12-14H2,1H3,(H,22,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.933 g/mol  logS: -4.88465  SlogP: 3.13892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772313  Sterimol/B1: 2.81934  Sterimol/B2: 5.8096  Sterimol/B3: 5.99476
  Sterimol/B4: 6.16754  Sterimol/L: 17.6556 
 
 Surface and Volume Properties
  Accessible surface: 654.403  Positive charged surface: 383.282  Negative charged surface: 271.121  Volume: 376.125
  Hydrophobic surface: 561.921  Hydrophilic surface: 92.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.