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CHEMDIV-ZINC06943414

 MMsINC code: MMs01067009
Type: Neutral
Formula: C17H21F2N3O2S
SMILES:   S1CC(N(C(=O)C)C12CCN(CC2)C)C(=O)Nc1cc(F)ccc1F
InChI:   InChI=1/C17H21F2N3O2S/c1-11(23)22-15(10-25-17(22)5-7-21(2)8-6-17)16(24)20-14-9-12(18)3-4-13(14)19/h3-4,9,15H,5-8,10H2,1-2H3,(H,20,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=305.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.436 g/mol  logS: -3.89782  SlogP: 2.2891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108605  Sterimol/B1: 2.70015  Sterimol/B2: 2.96647  Sterimol/B3: 4.63922
  Sterimol/B4: 6.53568  Sterimol/L: 15.667 
 
 Surface and Volume Properties
  Accessible surface: 551.795  Positive charged surface: 363.933  Negative charged surface: 187.862  Volume: 316.75
  Hydrophobic surface: 491.931  Hydrophilic surface: 59.864
 
 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


MMs01067010
CHEMDIV-ZINC06943414