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CHEMDIV-ZINC03051435

 MMsINC code: MMs00908537
Type: Neutral
Formula: C21H25FN2O3S
SMILES:   S(=O)(=O)(NCc1ccc(cc1)C(=O)N1CC(CC(C1)C)C)c1ccc(F)cc1
InChI:   InChI=1/C21H25FN2O3S/c1-15-11-16(2)14-24(13-15)21(25)18-5-3-17(4-6-18)12-23-28(26,27)20-9-7-19(22)8-10-20/h3-10,15-16,23H,11-14H2,1-2H3/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.506 g/mol  logS: -4.48357  SlogP: 3.6887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702747  Sterimol/B1: 2.64479  Sterimol/B2: 3.5563  Sterimol/B3: 5.83746
  Sterimol/B4: 6.25408  Sterimol/L: 18.44 
 
 Surface and Volume Properties
  Accessible surface: 666.686  Positive charged surface: 386.036  Negative charged surface: 280.65  Volume: 371.875
  Hydrophobic surface: 514.668  Hydrophilic surface: 152.018
 
 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.