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PUBCHEM-ZINC01147260

 MMsINC code: MMs02779141
Type: Neutral
Formula: C21H25ClN2O4S
SMILES:   Clc1cc(ccc1)CN(S(=O)(=O)c1ccc(cc1)C)CC(=O)NCC1OCCC1
InChI:   InChI=1/C21H25ClN2O4S/c1-16-7-9-20(10-8-16)29(26,27)24(14-17-4-2-5-18(22)12-17)15-21(25)23-13-19-6-3-11-28-19/h2,4-5,7-10,12,19H,3,6,11,13-15H2,1H3,(H,23,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.96 g/mol  logS: -5.14214  SlogP: 3.40092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719048  Sterimol/B1: 2.3461  Sterimol/B2: 2.70941  Sterimol/B3: 5.08501
  Sterimol/B4: 12.6531  Sterimol/L: 18.0662 
 
 Surface and Volume Properties
  Accessible surface: 704.284  Positive charged surface: 418.054  Negative charged surface: 286.23  Volume: 400.875
  Hydrophobic surface: 611.723  Hydrophilic surface: 92.561
 
 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.