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PUBCHEM-ZINC01134447

 MMsINC code: MMs02776726
Type: Neutral
Formula: C21H25ClN2O4S
SMILES:   Clc1ccccc1CN(S(=O)(=O)c1ccc(cc1)C)CC(=O)NCC1OCCC1
InChI:   InChI=1/C21H25ClN2O4S/c1-16-8-10-19(11-9-16)29(26,27)24(14-17-5-2-3-7-20(17)22)15-21(25)23-13-18-6-4-12-28-18/h2-3,5,7-11,18H,4,6,12-15H2,1H3,(H,23,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1261 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: 0.0920878  Sterimol/B1: 2.41518  Sterimol/B2: 2.72488  Sterimol/B3: 5.05965
  Sterimol/B4: 11.2976  Sterimol/L: 16.2485 
 
 Surface and Volume Properties
  Accessible surface: 683.776  Positive charged surface: 427.249  Negative charged surface: 256.527  Volume: 397.875
  Hydrophobic surface: 600.884  Hydrophilic surface: 82.892
 
 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.