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CHEMDIV-ZINC06943415

 MMsINC code: MMs01067011
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=305.619 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: 0.108805  Sterimol/B1: 2.81664  Sterimol/B2: 3.13247  Sterimol/B3: 4.4275
  Sterimol/B4: 6.5561  Sterimol/L: 15.4848 
 
 Surface and Volume Properties
  Accessible surface: 553.063  Positive charged surface: 366.326  Negative charged surface: 186.737  Volume: 316
  Hydrophobic surface: 492.23  Hydrophilic surface: 60.833
 
 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


MMs01067012
CHEMDIV-ZINC06943415