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IFLAB-ZINC05153765

 MMsINC code: MMs02075458
Type: Neutral
Formula: C18H16F2N2O3S
SMILES:   S(=O)(=O)(Nc1cc2c3N(CCCc3c1)C(=O)C2C)c1cc(F)ccc1F
InChI:   InChI=1/C18H16F2N2O3S/c1-10-14-9-13(7-11-3-2-6-22(17(11)14)18(10)23)21-26(24,25)16-8-12(19)4-5-15(16)20/h4-5,7-10,21H,2-3,6H2,1H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=38.5682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.399 g/mol  logS: -4.50406  SlogP: 3.16187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271302  Sterimol/B1: 2.25726  Sterimol/B2: 4.38569  Sterimol/B3: 4.95456
  Sterimol/B4: 7.93805  Sterimol/L: 12.4089 
 
 Surface and Volume Properties
  Accessible surface: 555.856  Positive charged surface: 313.833  Negative charged surface: 242.023  Volume: 313.25
  Hydrophobic surface: 418.767  Hydrophilic surface: 137.089
 
 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: no related molecules available.