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PUBCHEM-ZINC03955340

 MMsINC code: MMs03085207
Type: Neutral
Formula: C14H16FN3O2S2
SMILES:   S=C(NCC1OC(=O)N(C1)c1cc(F)c(N(C=S)C)cc1)C
InChI:   InChI=1/C14H16FN3O2S2/c1-9(22)16-6-11-7-18(14(19)20-11)10-3-4-13(12(15)5-10)17(2)8-21/h3-5,8,11H,6-7H2,1-2H3,(H,16,22)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=104.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.431 g/mol  logS: -4.88079  SlogP: 2.4812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471235  Sterimol/B1: 3.66631  Sterimol/B2: 3.93828  Sterimol/B3: 4.07955
  Sterimol/B4: 4.1964  Sterimol/L: 18.9283 
 
 Surface and Volume Properties
  Accessible surface: 571.561  Positive charged surface: 318.932  Negative charged surface: 252.629  Volume: 295.375
  Hydrophobic surface: 356.371  Hydrophilic surface: 215.19
 
 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.