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ASINEX-ZINC04113745

 MMsINC code: MMs00304547
Type: Neutral
Formula: C21H22F3N3OS
SMILES:   S1c2c(N(c3c1cccc3)C(=O)CCN1CCN(CC1)C)cc(cc2)C(F)(F)F
InChI:   InChI=1/C21H22F3N3OS/c1-25-10-12-26(13-11-25)9-8-20(28)27-16-4-2-3-5-18(16)29-19-7-6-15(14-17(19)27)21(22,23)24/h2-7,14H,8-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=206.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.487 g/mol  logS: -4.79198  SlogP: 4.7837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589447  Sterimol/B1: 3.31504  Sterimol/B2: 3.87433  Sterimol/B3: 5.20628
  Sterimol/B4: 7.42542  Sterimol/L: 17.331 
 
 Surface and Volume Properties
  Accessible surface: 645.947  Positive charged surface: 387.704  Negative charged surface: 258.242  Volume: 365.625
  Hydrophobic surface: 480.001  Hydrophilic surface: 165.946
 
 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


MMs00304548
ASINEX-ZINC04113745