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ENAMINE-ZINC03215547

 MMsINC code: MMs01309649
Type: Tautomer
Formula: C26H28ClN3O3S
SMILES:   Clc1ccc(S(=O)(=O)Nc2cc(C)c(cc2)C)cc1C(=O)N1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C26H28ClN3O3S/c1-19-8-9-22(16-20(19)2)28-34(32,33)23-10-11-25(27)24(17-23)26(31)30-14-12-29(13-15-30)18-21-6-4-3-5-7-21/h3-11,16-17,28H,12-15,18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.047 g/mol  logS: -6.58362  SlogP: 4.98204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190096  Sterimol/B1: 2.05599  Sterimol/B2: 5.38778  Sterimol/B3: 5.58493
  Sterimol/B4: 9.79732  Sterimol/L: 17.5953 
 
 Surface and Volume Properties
  Accessible surface: 774.962  Positive charged surface: 448.265  Negative charged surface: 326.698  Volume: 459.125
  Hydrophobic surface: 665.054  Hydrophilic surface: 109.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs01309648
ENAMINE-ZINC03215547