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PUBCHEM-ZINC00987870

 MMsINC code: MMs02750354
Type: Neutral
Formula: C17H19F3N4O2S
SMILES:   S(=O)(=O)(N1CCN(CC1)C)c1ccc(nc1)Nc1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C17H19F3N4O2S/c1-23-7-9-24(10-8-23)27(25,26)15-5-6-16(21-12-15)22-14-4-2-3-13(11-14)17(18,19)20/h2-6,11-12H,7-10H2,1H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.425 g/mol  logS: -3.07516  SlogP: 3.0916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164431  Sterimol/B1: 1.969  Sterimol/B2: 3.20943  Sterimol/B3: 5.97315
  Sterimol/B4: 7.60641  Sterimol/L: 14.853 
 
 Surface and Volume Properties
  Accessible surface: 600.731  Positive charged surface: 356.979  Negative charged surface: 243.751  Volume: 334.5
  Hydrophobic surface: 410.51  Hydrophilic surface: 190.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02750355
PUBCHEM-ZINC00987870