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ENAMINE-ZINC02623058

 MMsINC code: MMs01256703
Type: Neutral
Formula: C23H21ClN2O4S
SMILES:   Clc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCc4c3cccc4)ccc2OC)c1C
InChI:   InChI=1/C23H21ClN2O4S/c1-15-19(24)7-5-8-20(15)25-23(27)18-14-17(10-11-22(18)30-2)31(28,29)26-13-12-16-6-3-4-9-21(16)26/h3-11,14H,12-13H2,1-2H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.95 g/mol  logS: -6.2213  SlogP: 4.66069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824924  Sterimol/B1: 3.51967  Sterimol/B2: 3.5885  Sterimol/B3: 4.46633
  Sterimol/B4: 10.0799  Sterimol/L: 16.0795 
 
 Surface and Volume Properties
  Accessible surface: 669.83  Positive charged surface: 375.431  Negative charged surface: 294.398  Volume: 403
  Hydrophobic surface: 585.105  Hydrophilic surface: 84.725
 
 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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Ions/Tautomers related molecules: no related molecules available.