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ENAMINE-ZINC02637616

 MMsINC code: MMs01266734
Type: Neutral
Formula: C20H22ClFN2O3S
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CC(CCC1)C)C(=O)Nc1cc(F)ccc1C
InChI:   InChI=1/C20H22ClFN2O3S/c1-13-4-3-9-24(12-13)28(26,27)19-10-15(6-8-17(19)21)20(25)23-18-11-16(22)7-5-14(18)2/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H,23,25)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.924 g/mol  logS: -5.41409  SlogP: 4.46042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652121  Sterimol/B1: 2.36373  Sterimol/B2: 4.29237  Sterimol/B3: 6.00048
  Sterimol/B4: 6.31559  Sterimol/L: 18.1896 
 
 Surface and Volume Properties
  Accessible surface: 646.445  Positive charged surface: 355.132  Negative charged surface: 291.313  Volume: 366.375
  Hydrophobic surface: 546.095  Hydrophilic surface: 100.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.