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CHEMBLOCK-ZINC03616800

 MMsINC code: MMs00537933
Type: Neutral
Formula: C20H22F3N3OS
SMILES:   S1c2c(N(c3c1cccc3)C(=O)CN(CCN(C)C)C)cc(cc2)C(F)(F)F
InChI:   InChI=1/C20H22F3N3OS/c1-24(2)10-11-25(3)13-19(27)26-15-6-4-5-7-17(15)28-18-9-8-14(12-16(18)26)20(21,22)23/h4-9,12H,10-11,13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=227.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.476 g/mol  logS: -4.76122  SlogP: 4.6396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762176  Sterimol/B1: 2.69328  Sterimol/B2: 4.76825  Sterimol/B3: 6.43373
  Sterimol/B4: 6.4678  Sterimol/L: 16.5783 
 
 Surface and Volume Properties
  Accessible surface: 635.371  Positive charged surface: 385.374  Negative charged surface: 249.996  Volume: 359.75
  Hydrophobic surface: 477.512  Hydrophilic surface: 157.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00537934
CHEMBLOCK-ZINC03616800