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ASINEX-ZINC01343741

 MMsINC code: MMs00241064
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-/m0/s1

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Potential Energy
Epot(MMFF94)=65.5808 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: 0.0440134  Sterimol/B1: 3.20538  Sterimol/B2: 3.29807  Sterimol/B3: 3.91553
  Sterimol/B4: 7.49867  Sterimol/L: 17.5057 
 
 Surface and Volume Properties
  Accessible surface: 606.897  Positive charged surface: 337.618  Negative charged surface: 269.279  Volume: 316.25
  Hydrophobic surface: 546.822  Hydrophilic surface: 60.075
 
 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.