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CHEMBRIDGE-ZINC04757848

 MMsINC code: MMs00785828
Type: Neutral
Formula: C19H19F3N4OS
SMILES:   s1c2nc(cc(c2c(N)c1C(=O)NCCN(C)C)C(F)(F)F)-c1ccccc1
InChI:   InChI=1/C19H19F3N4OS/c1-26(2)9-8-24-17(27)16-15(23)14-12(19(20,21)22)10-13(25-18(14)28-16)11-6-4-3-5-7-11/h3-7,10H,8-9,23H2,1-2H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.448 g/mol  logS: -5.76122  SlogP: 4.1672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123628  Sterimol/B1: 2.32928  Sterimol/B2: 3.92103  Sterimol/B3: 5.42348
  Sterimol/B4: 5.64745  Sterimol/L: 20.0093 
 
 Surface and Volume Properties
  Accessible surface: 644.583  Positive charged surface: 366.547  Negative charged surface: 267.808  Volume: 353.5
  Hydrophobic surface: 464.409  Hydrophilic surface: 180.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00785829
CHEMBRIDGE-ZINC04757848