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CHEMDIV-ZINC03023455

 MMsINC code: MMs00903593
Type: Neutral
Formula: C22H27FN2O3S
SMILES:   S(=O)(=O)(NC1CCCCC1C)c1cc(C(=O)Nc2cccc(C)c2C)c(F)cc1
InChI:   InChI=1/C22H27FN2O3S/c1-14-8-6-10-21(16(14)3)24-22(26)18-13-17(11-12-19(18)23)29(27,28)25-20-9-5-4-7-15(20)2/h6,8,10-13,15,20,25H,4-5,7,9H2,1-3H3,(H,24,26)/t15-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.533 g/mol  logS: -5.79513  SlogP: 4.55184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934849  Sterimol/B1: 2.6675  Sterimol/B2: 3.90336  Sterimol/B3: 5.25248
  Sterimol/B4: 7.29921  Sterimol/L: 17.9178 
 
 Surface and Volume Properties
  Accessible surface: 665.492  Positive charged surface: 394.743  Negative charged surface: 270.749  Volume: 388.5
  Hydrophobic surface: 545.338  Hydrophilic surface: 120.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.