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PUBCHEM-ZINC02825661

 MMsINC code: MMs02932856
Type: Neutral
Formula: C14H19N3O4S2
SMILES:   S(=O)(=O)(NC(=O)C)c1ccc(NC(=S)NC(=O)C(C)(C)C)cc1
InChI:   InChI=1/C14H19N3O4S2/c1-9(18)17-23(20,21)11-7-5-10(6-8-11)15-13(22)16-12(19)14(2,3)4/h5-8H,1-4H3,(H,17,18)(H2,15,16,19,22)

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Potential Energy
Epot(MMFF94)=72.5676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.455 g/mol  logS: -4.09567  SlogP: 1.3705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531485  Sterimol/B1: 2.52079  Sterimol/B2: 2.6282  Sterimol/B3: 4.93154
  Sterimol/B4: 6.10834  Sterimol/L: 18.232 
 
 Surface and Volume Properties
  Accessible surface: 584.285  Positive charged surface: 325.087  Negative charged surface: 259.198  Volume: 310.5
  Hydrophobic surface: 326.76  Hydrophilic surface: 257.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.