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MAYBRIDGE-ZINC04361666

 MMsINC code: MMs02170665
Type: Neutral
Formula: C16H21NO3S2
SMILES:   s1c(c2c(C=CCC2)c1S(=NC(=O)CCC)C)C(OCC)=O
InChI:   InChI=1/C16H21NO3S2/c1-4-8-13(18)17-22(3)16-12-10-7-6-9-11(12)14(21-16)15(19)20-5-2/h7,10H,4-6,8-9H2,1-3H3/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=81.0215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.48 g/mol  logS: -4.99462  SlogP: 4.10657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129665  Sterimol/B1: 2.52666  Sterimol/B2: 5.31266  Sterimol/B3: 6.24428
  Sterimol/B4: 8.36648  Sterimol/L: 13.2284 
 
 Surface and Volume Properties
  Accessible surface: 597.842  Positive charged surface: 402.272  Negative charged surface: 195.57  Volume: 316.625
  Hydrophobic surface: 467.584  Hydrophilic surface: 130.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 1  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.