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ASINEX-ZINC01343738

 MMsINC code: MMs00241063
Type: Neutral
Formula: C17H17F2N3O2S
SMILES:   s1cccc1CNC(=O)C1N(CCC1)C(=O)Nc1ccc(F)cc1F
InChI:   InChI=1/C17H17F2N3O2S/c18-11-5-6-14(13(19)9-11)21-17(24)22-7-1-4-15(22)16(23)20-10-12-3-2-8-25-12/h2-3,5-6,8-9,15H,1,4,7,10H2,(H,20,23)(H,21,24)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.404 g/mol  logS: -4.21168  SlogP: 3.6054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562324  Sterimol/B1: 2.63793  Sterimol/B2: 2.95829  Sterimol/B3: 4.09004
  Sterimol/B4: 8.5749  Sterimol/L: 17.5536 
 
 Surface and Volume Properties
  Accessible surface: 610.582  Positive charged surface: 335.155  Negative charged surface: 275.427  Volume: 316
  Hydrophobic surface: 545.652  Hydrophilic surface: 64.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.