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PUBCHEM-ZINC02784814

 MMsINC code: MMs02925608
Type: Neutral
Formula: C16H19NO3S2
SMILES:   s1c(NC(=O)c2cc(sc2)CC)c(cc1CCC)C(OC)=O
InChI:   InChI=1/C16H19NO3S2/c1-4-6-12-8-13(16(19)20-3)15(22-12)17-14(18)10-7-11(5-2)21-9-10/h7-9H,4-6H2,1-3H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=43.3292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.464 g/mol  logS: -4.9009  SlogP: 4.36334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280966  Sterimol/B1: 2.31601  Sterimol/B2: 2.63275  Sterimol/B3: 3.32984
  Sterimol/B4: 10.0079  Sterimol/L: 17.5131 
 
 Surface and Volume Properties
  Accessible surface: 603.248  Positive charged surface: 386.232  Negative charged surface: 217.016  Volume: 313.375
  Hydrophobic surface: 492.726  Hydrophilic surface: 110.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.