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ENAMINE-ZINC03351530

 MMsINC code: MMs01389944
Type: Neutral
Formula: C26H33ClN2O3S
SMILES:   Clc1ccc(S(=O)(=O)N(CCC(=O)NC(C)C2C3CC(C2)CC3)c2cc(cc(c2)C)C)
cc1
InChI:   InChI=1/C26H33ClN2O3S/c1-17-12-18(2)14-23(13-17)29(33(31,32)24-8-6-22(27)7-9-24)11-10-26(30)28-19(3)25-16-20-4-5-21(25)15-20/h6-9,12-14,19-21,25H,4-5,10-11,15-16H2,1-3H3,(H,28,30)/t19-,20-,21+,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.08 g/mol  logS: -7.77368  SlogP: 5.48314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455585  Sterimol/B1: 2.25259  Sterimol/B2: 3.47203  Sterimol/B3: 4.82482
  Sterimol/B4: 10.5585  Sterimol/L: 18.9302 
 
 Surface and Volume Properties
  Accessible surface: 777.733  Positive charged surface: 443.028  Negative charged surface: 334.705  Volume: 462.875
  Hydrophobic surface: 676.474  Hydrophilic surface: 101.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.