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IFLAB-ZINC04035979

MMsINC code: MMs02009123

Type: Neutral
Formula: C20H26ClNO3S
SMILES:   Clc1cc(S(=O)(=O)Nc2cc(C(C)(C)C)c(O)c(c2)C(C)(C)C)ccc1
InChI:   InChI=1/C20H26ClNO3S/c1-19(2,3)16-11-14(12-17(18(16)23)20(4,5)6)22-26(24,25)15-9-7-8-13(21)10-15/h7-12,22-23H,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.8048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.951 g/mol  logS: -6.83132  SlogP: 5.4414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227633  Sterimol/B1: 2.48969  Sterimol/B2: 4.25449  Sterimol/B3: 5.66798
  Sterimol/B4: 8.86793  Sterimol/L: 14.3628 
 
 Surface and Volume Properties
  Accessible surface: 587.224  Positive charged surface: 314.551  Negative charged surface: 272.672  Volume: 370.5
  Hydrophobic surface: 397.719  Hydrophilic surface: 189.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.