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PUBCHEM-ZINC00665396

 MMsINC code: MMs02723256
Type: Neutral
Formula: C21H25ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)N(CC(=O)NCC2OCCC2)c2cc(C)c(cc2)C)cc1
InChI:   InChI=1/C21H25ClN2O4S/c1-15-5-8-18(12-16(15)2)24(14-21(25)23-13-19-4-3-11-28-19)29(26,27)20-9-6-17(22)7-10-20/h5-10,12,19H,3-4,11,13-14H2,1-2H3,(H,23,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.96 g/mol  logS: -5.67202  SlogP: 3.44734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512768  Sterimol/B1: 2.08049  Sterimol/B2: 3.55838  Sterimol/B3: 4.39684
  Sterimol/B4: 11.8692  Sterimol/L: 17.1774 
 
 Surface and Volume Properties
  Accessible surface: 699.371  Positive charged surface: 402.044  Negative charged surface: 297.327  Volume: 394.75
  Hydrophobic surface: 602.607  Hydrophilic surface: 96.764
 
 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.