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PUBCHEM-ZINC06098192

 MMsINC code: MMs03543296
Type: Neutral
Formula: C18H15NO3S2
SMILES:   S1\C(=C/c2c3c(ccc2)cccc3)\C(=O)N(C(C(OC)=O)C)C1=S
InChI:   InChI=1/C18H15NO3S2/c1-11(17(21)22-2)19-16(20)15(24-18(19)23)10-13-8-5-7-12-6-3-4-9-14(12)13/h3-11H,1-2H3/b15-10+/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=107.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.454 g/mol  logS: -6.85121  SlogP: 3.6025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671536  Sterimol/B1: 2.11767  Sterimol/B2: 3.87187  Sterimol/B3: 5.69882
  Sterimol/B4: 5.9473  Sterimol/L: 16.8382 
 
 Surface and Volume Properties
  Accessible surface: 575.933  Positive charged surface: 298.838  Negative charged surface: 266.714  Volume: 318.75
  Hydrophobic surface: 415.404  Hydrophilic surface: 160.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.