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ENAMINE-ZINC03547303

 MMsINC code: MMs01501441
Type: Neutral
Formula: C21H25ClN2O4S
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CC(OC(C1)C)C)C(=O)Nc1cccc(C)c1C
InChI:   InChI=1/C21H25ClN2O4S/c1-13-6-5-7-19(16(13)4)23-21(25)17-8-9-18(22)20(10-17)29(26,27)24-11-14(2)28-15(3)12-24/h5-10,14-15H,11-12H2,1-4H3,(H,23,25)/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.96 g/mol  logS: -5.58301  SlogP: 4.00704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613198  Sterimol/B1: 3.07666  Sterimol/B2: 4.65591  Sterimol/B3: 5.16408
  Sterimol/B4: 5.70172  Sterimol/L: 19.3738 
 
 Surface and Volume Properties
  Accessible surface: 668.353  Positive charged surface: 380.183  Negative charged surface: 288.17  Volume: 391.875
  Hydrophobic surface: 537.699  Hydrophilic surface: 130.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.