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CHEMDIV-ZINC03117565

 MMsINC code: MMs00909908
Type: Neutral
Formula: C16H20N2O3S2
SMILES:   s1c2c(nc1SCC(=O)NC(CC(C)C)C(OC)=O)cccc2
InChI:   InChI=1/C16H20N2O3S2/c1-10(2)8-12(15(20)21-3)17-14(19)9-22-16-18-11-6-4-5-7-13(11)23-16/h4-7,10,12H,8-9H2,1-3H3,(H,17,19)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=63.8928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.479 g/mol  logS: -5.83329  SlogP: 3.0923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528054  Sterimol/B1: 2.11253  Sterimol/B2: 3.4725  Sterimol/B3: 5.29721
  Sterimol/B4: 7.85495  Sterimol/L: 18.0612 
 
 Surface and Volume Properties
  Accessible surface: 629.334  Positive charged surface: 378.499  Negative charged surface: 250.835  Volume: 327.75
  Hydrophobic surface: 447.74  Hydrophilic surface: 181.594
 
 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.