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IFLAB-ZINC02457620

 MMsINC code: MMs01990718
Type: Neutral
Formula: C13H19N3O4S2
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=S)N)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C13H19N3O4S2/c1-19-11-4-3-10(9-12(11)20-2)22(17,18)16-7-5-15(6-8-16)13(14)21/h3-4,9H,5-8H2,1-2H3,(H2,14,21)

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Potential Energy
Epot(MMFF94)=73.5536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.444 g/mol  logS: -2.83384  SlogP: 0.2537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922035  Sterimol/B1: 2.08126  Sterimol/B2: 3.3695  Sterimol/B3: 5.50009
  Sterimol/B4: 7.4141  Sterimol/L: 15.5591 
 
 Surface and Volume Properties
  Accessible surface: 555.087  Positive charged surface: 382.38  Negative charged surface: 172.707  Volume: 297.5
  Hydrophobic surface: 361.4  Hydrophilic surface: 193.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.