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CHEMDIV-ZINC04671864

 MMsINC code: MMs00941105
Type: Neutral
Formula: C22H27FN2O3S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)CC(=O)NC1CCCCC1C)c1ccc(F)cc1
InChI:   InChI=1/C22H27FN2O3S/c1-17-7-5-6-10-21(17)24-22(26)16-25(15-18-8-3-2-4-9-18)29(27,28)20-13-11-19(23)12-14-20/h2-4,8-9,11-14,17,21H,5-7,10,15-16H2,1H3,(H,24,26)/t17-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.533 g/mol  logS: -5.2068  SlogP: 3.9779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105089  Sterimol/B1: 2.48053  Sterimol/B2: 3.1064  Sterimol/B3: 5.86824
  Sterimol/B4: 10.3643  Sterimol/L: 15.679 
 
 Surface and Volume Properties
  Accessible surface: 641.534  Positive charged surface: 381.502  Negative charged surface: 260.032  Volume: 391.625
  Hydrophobic surface: 555.49  Hydrophilic surface: 86.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.