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PUBCHEM-ZINC04213399

 MMsINC code: MMs03101753
Type: Neutral
Formula: C22H24F3N3O2S
SMILES:   S1c2c(N(c3c1cccc3)C(=O)CCN1CCN(CC1)CCO)cc(cc2)C(F)(F)F
InChI:   InChI=1/C22H24F3N3O2S/c23-22(24,25)16-5-6-20-18(15-16)28(17-3-1-2-4-19(17)31-20)21(30)7-8-26-9-11-27(12-10-26)13-14-29/h1-6,15,29H,7-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=221.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.513 g/mol  logS: -4.58944  SlogP: 4.1462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596518  Sterimol/B1: 2.75336  Sterimol/B2: 3.48633  Sterimol/B3: 4.98765
  Sterimol/B4: 9.14236  Sterimol/L: 18.3384 
 
 Surface and Volume Properties
  Accessible surface: 684.788  Positive charged surface: 409.176  Negative charged surface: 275.612  Volume: 391
  Hydrophobic surface: 471.591  Hydrophilic surface: 213.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03101754
PUBCHEM-ZINC04213399