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NCID-ZINC01678557

 MMsINC code: MMs02313286
Type: Neutral
Formula: C15H19NO3S2
SMILES:   S(CC(NC(=O)\C=C\c1ccccc1)C(OC)=O)CSC
InChI:   InChI=1/C15H19NO3S2/c1-19-15(18)13(10-21-11-20-2)16-14(17)9-8-12-6-4-3-5-7-12/h3-9,13H,10-11H2,1-2H3,(H,16,17)/b9-8+/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=58.5677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.453 g/mol  logS: -4.13426  SlogP: 2.4113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585782  Sterimol/B1: 2.19348  Sterimol/B2: 2.54456  Sterimol/B3: 4.30603
  Sterimol/B4: 10.91  Sterimol/L: 15.6466 
 
 Surface and Volume Properties
  Accessible surface: 617.792  Positive charged surface: 363.506  Negative charged surface: 254.286  Volume: 309.375
  Hydrophobic surface: 475.966  Hydrophilic surface: 141.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.