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COMGENEX-ZINC06735237

 MMsINC code: MMs01197596
Type: Neutral
Formula: C16H16FN3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1ccccc1F)CC=C)C
InChI:   InChI=1/C16H16FN3O2S/c1-3-8-20(15(22)12-6-4-5-7-13(12)17)10-14(21)19-16-18-9-11(2)23-16/h3-7,9H,1,8,10H2,2H3,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=128.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.387 g/mol  logS: -3.99742  SlogP: 2.85752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644574  Sterimol/B1: 3.24897  Sterimol/B2: 3.74398  Sterimol/B3: 5.89579
  Sterimol/B4: 6.52934  Sterimol/L: 15.0236 
 
 Surface and Volume Properties
  Accessible surface: 574.063  Positive charged surface: 328.133  Negative charged surface: 245.93  Volume: 299.25
  Hydrophobic surface: 442.289  Hydrophilic surface: 131.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.