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KEYORGANICS-ZINC01396068

 MMsINC code: MMs02103157
Type: Neutral
Formula: C21H21F3N2O3S
SMILES:   S(=O)(=O)(C(C)C=1NC(=O)N(Cc2cc(ccc2)C(F)(F)F)C=1CC)c1ccccc1
InChI:   InChI=1/C21H21F3N2O3S/c1-3-18-19(14(2)30(28,29)17-10-5-4-6-11-17)25-20(27)26(18)13-15-8-7-9-16(12-15)21(22,23)24/h4-12,14H,3,13H2,1-2H3,(H,25,27)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.47 g/mol  logS: -5.57992  SlogP: 5.2925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138166  Sterimol/B1: 2.10152  Sterimol/B2: 4.18895  Sterimol/B3: 5.23743
  Sterimol/B4: 8.16048  Sterimol/L: 17.7615 
 
 Surface and Volume Properties
  Accessible surface: 651.572  Positive charged surface: 293.905  Negative charged surface: 357.667  Volume: 375.625
  Hydrophobic surface: 397.298  Hydrophilic surface: 254.274
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.