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IFLAB-ZINC04315642

 MMsINC code: MMs02039696
Type: Neutral
Formula: C16H14FN3OS2
SMILES:   s1cccc1C(=O)NCCSc1[nH]c(cn1)-c1ccc(F)cc1
InChI:   InChI=1/C16H14FN3OS2/c17-12-5-3-11(4-6-12)13-10-19-16(20-13)23-9-7-18-15(21)14-2-1-8-22-14/h1-6,8,10H,7,9H2,(H,18,21)(H,19,20)

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Potential Energy
Epot(MMFF94)=35.4756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.438 g/mol  logS: -6.04954  SlogP: 3.7994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00282985  Sterimol/B1: 2.37294  Sterimol/B2: 2.37771  Sterimol/B3: 3.62522
  Sterimol/B4: 4.87744  Sterimol/L: 21.3969 
 
 Surface and Volume Properties
  Accessible surface: 601.198  Positive charged surface: 303.065  Negative charged surface: 298.133  Volume: 309.25
  Hydrophobic surface: 473.756  Hydrophilic surface: 127.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.