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IFLAB-ZINC05253487

 MMsINC code: MMs02084505
Type: Neutral
Formula: C16H20N4O3S2
SMILES:   s1c(nnc1SCC(OCc1ccccc1)=O)NC(=O)NC(C)(C)C
InChI:   InChI=1/C16H20N4O3S2/c1-16(2,3)18-13(22)17-14-19-20-15(25-14)24-10-12(21)23-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H2,17,18,19,22)

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Potential Energy
Epot(MMFF94)=40.1581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.493 g/mol  logS: -6.14724  SlogP: 3.56  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0269629  Sterimol/B1: 2.37447  Sterimol/B2: 3.05896  Sterimol/B3: 4.87476
  Sterimol/B4: 6.94425  Sterimol/L: 21.1934 
 
 Surface and Volume Properties
  Accessible surface: 676.099  Positive charged surface: 378.701  Negative charged surface: 297.398  Volume: 343.875
  Hydrophobic surface: 439.401  Hydrophilic surface: 236.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.