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NCID-ZINC04706906

 MMsINC code: MMs02395198
Type: Neutral
Formula: C18H19F3N2OS
SMILES:   S1(=O)c2c(N(c3c1cccc3)CCCN(C)C)cc(cc2)C(F)(F)F
InChI:   InChI=1/C18H19F3N2OS/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)25(24)17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.423 g/mol  logS: -4.76089  SlogP: 4.5868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074915  Sterimol/B1: 3.10552  Sterimol/B2: 3.64756  Sterimol/B3: 5.85284
  Sterimol/B4: 7.93642  Sterimol/L: 13.7277 
 
 Surface and Volume Properties
  Accessible surface: 571.466  Positive charged surface: 334.725  Negative charged surface: 236.741  Volume: 319.375
  Hydrophobic surface: 410.612  Hydrophilic surface: 160.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02395199
NCID-ZINC04706906