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PUBCHEM-ZINC03691845

 MMsINC code: MMs03044294
Type: Neutral
Formula: C18H17F2N3S
SMILES:   s1cc(cc1-c1nn(c2NCCCCc12)-c1ccc(F)cc1F)C
InChI:   InChI=1/C18H17F2N3S/c1-11-8-16(24-10-11)17-13-4-2-3-7-21-18(13)23(22-17)15-6-5-12(19)9-14(15)20/h5-6,8-10,21H,2-4,7H2,1H3

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Potential Energy
Epot(MMFF94)=138.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.417 g/mol  logS: -5.00208  SlogP: 4.93559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779963  Sterimol/B1: 2.44496  Sterimol/B2: 3.45435  Sterimol/B3: 4.0887
  Sterimol/B4: 8.07279  Sterimol/L: 15.2941 
 
 Surface and Volume Properties
  Accessible surface: 563.075  Positive charged surface: 314.979  Negative charged surface: 248.096  Volume: 309.75
  Hydrophobic surface: 525.997  Hydrophilic surface: 37.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.