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PUBCHEM-ZINC01160648

 MMsINC code: MMs02780912
Type: Neutral
Formula: C20H23ClN2O4S
SMILES:   Clc1ccc(cc1)CN(S(=O)(=O)c1ccccc1)CC(=O)NCC1OCCC1
InChI:   InChI=1/C20H23ClN2O4S/c21-17-10-8-16(9-11-17)14-23(28(25,26)19-6-2-1-3-7-19)15-20(24)22-13-18-5-4-12-27-18/h1-3,6-11,18H,4-5,12-15H2,(H,22,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.933 g/mol  logS: -4.66822  SlogP: 3.0925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066257  Sterimol/B1: 2.36415  Sterimol/B2: 2.92457  Sterimol/B3: 4.8103
  Sterimol/B4: 11.9856  Sterimol/L: 17.0562 
 
 Surface and Volume Properties
  Accessible surface: 672.219  Positive charged surface: 392.192  Negative charged surface: 280.028  Volume: 380.625
  Hydrophobic surface: 582.195  Hydrophilic surface: 90.024
 
 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.