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KEYORGANICS-ZINC01388363

 MMsINC code: MMs02097882
Type: Neutral
Formula: C21H25F3N2OS
SMILES:   S(CC(O)CN1CCN(CC1)c1cc(ccc1)C(F)(F)F)c1ccc(cc1)C
InChI:   InChI=1/C21H25F3N2OS/c1-16-5-7-20(8-6-16)28-15-19(27)14-25-9-11-26(12-10-25)18-4-2-3-17(13-18)21(22,23)24/h2-8,13,19,27H,9-12,14-15H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.504 g/mol  logS: -5.50269  SlogP: 4.60052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025597  Sterimol/B1: 2.82636  Sterimol/B2: 4.33978  Sterimol/B3: 4.40093
  Sterimol/B4: 4.86955  Sterimol/L: 22.2061 
 
 Surface and Volume Properties
  Accessible surface: 686.527  Positive charged surface: 384.404  Negative charged surface: 302.123  Volume: 376.125
  Hydrophobic surface: 498.037  Hydrophilic surface: 188.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02097883
KEYORGANICS-ZINC01388363