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IBS-ZINC02294010

 MMsINC code: MMs01825728
Type: Neutral
Formula: C21H20F3N3OS
SMILES:   S1c2c(N(c3c1cccc3)C(=O)CCN(CCC#N)CC)cc(cc2)C(F)(F)F
InChI:   InChI=1/C21H20F3N3OS/c1-2-26(12-5-11-25)13-10-20(28)27-16-6-3-4-7-18(16)29-19-9-8-15(14-17(19)27)21(22,23)24/h3-4,6-9,14H,2,5,10,12-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.471 g/mol  logS: -5.33175  SlogP: 5.77188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735995  Sterimol/B1: 2.30925  Sterimol/B2: 2.74236  Sterimol/B3: 4.78724
  Sterimol/B4: 9.98564  Sterimol/L: 15.4891 
 
 Surface and Volume Properties
  Accessible surface: 644.149  Positive charged surface: 323.497  Negative charged surface: 320.653  Volume: 366.5
  Hydrophobic surface: 383.045  Hydrophilic surface: 261.104
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01825729
IBS-ZINC02294010