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NCID-ZINC01697168

 MMsINC code: MMs02327790
Type: Tautomer
Formula: C19H19Cl2F3N2S
SMILES:   ClCCN(CCN1c2cc(ccc2Sc2c1cccc2)C(F)(F)F)CCCl
InChI:   InChI=1/C19H19Cl2F3N2S/c20-7-9-25(10-8-21)11-12-26-15-3-1-2-4-17(15)27-18-6-5-14(13-16(18)26)19(22,23)24/h1-6,13H,7-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.341 g/mol  logS: -6.2252  SlogP: 6.3992  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.126238  Sterimol/B1: 2.67768  Sterimol/B2: 4.51513  Sterimol/B3: 4.6577
  Sterimol/B4: 11.0067  Sterimol/L: 13.0793 
 
 Surface and Volume Properties
  Accessible surface: 625.146  Positive charged surface: 254.373  Negative charged surface: 370.773  Volume: 365.375
  Hydrophobic surface: 348.144  Hydrophilic surface: 277.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02327789
NCID-ZINC01697168