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COMGENEX-ZINC06837887

 MMsINC code: MMs01216059
Type: Neutral
Formula: C20H15FN2O2S2
SMILES:   S1CC(=O)N(C1c1ccc(NC(=O)c2sccc2)cc1)c1ccccc1F
InChI:   InChI=1/C20H15FN2O2S2/c21-15-4-1-2-5-16(15)23-18(24)12-27-20(23)13-7-9-14(10-8-13)22-19(25)17-6-3-11-26-17/h1-11,20H,12H2,(H,22,25)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=105.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.482 g/mol  logS: -6.34197  SlogP: 5.0136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109235  Sterimol/B1: 3.01559  Sterimol/B2: 3.27147  Sterimol/B3: 4.9895
  Sterimol/B4: 7.92495  Sterimol/L: 17.0072 
 
 Surface and Volume Properties
  Accessible surface: 604.347  Positive charged surface: 292.636  Negative charged surface: 311.711  Volume: 346.125
  Hydrophobic surface: 493.291  Hydrophilic surface: 111.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.