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PUBCHEM-ZINC03822998

 MMsINC code: MMs03077249
Type: Neutral
Formula: C15H20N2O3S2
SMILES:   S=C1Nc2c(N(C(OC(C)C)=O)C1CSC)cc(OC)cc2
InChI:   InChI=1/C15H20N2O3S2/c1-9(2)20-15(18)17-12-7-10(19-3)5-6-11(12)16-14(21)13(17)8-22-4/h5-7,9,13H,8H2,1-4H3,(H,16,21)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=77.9429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.468 g/mol  logS: -4.84037  SlogP: 3.5311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.38558  Sterimol/B1: 2.44652  Sterimol/B2: 4.08372  Sterimol/B3: 6.60919
  Sterimol/B4: 9.15517  Sterimol/L: 11.8052 
 
 Surface and Volume Properties
  Accessible surface: 579.804  Positive charged surface: 360.473  Negative charged surface: 219.331  Volume: 314.875
  Hydrophobic surface: 399.154  Hydrophilic surface: 180.65
 
 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.