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CHEMDIV-ZINC06943573

 MMsINC code: MMs01067067
Type: Neutral
Formula: C18H23F2N3O2S
SMILES:   S1CC(N(C(=O)CC)C12CCN(CC2)C)C(=O)Nc1cc(F)ccc1F
InChI:   InChI=1/C18H23F2N3O2S/c1-3-16(24)23-15(11-26-18(23)6-8-22(2)9-7-18)17(25)21-14-10-12(19)4-5-13(14)20/h4-5,10,15H,3,6-9,11H2,1-2H3,(H,21,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=301.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.463 g/mol  logS: -4.09959  SlogP: 2.6792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12098  Sterimol/B1: 2.0148  Sterimol/B2: 3.19589  Sterimol/B3: 4.99133
  Sterimol/B4: 8.14784  Sterimol/L: 15.3816 
 
 Surface and Volume Properties
  Accessible surface: 567.961  Positive charged surface: 379.302  Negative charged surface: 188.66  Volume: 335.25
  Hydrophobic surface: 489.536  Hydrophilic surface: 78.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01067068
CHEMDIV-ZINC06943573