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CHEMBRIDGE-ZINC00433692

 MMsINC code: MMs00613583
Type: Neutral
Formula: C15H17NO3S2
SMILES:   s1c(C)c(CC)c(C(OCC)=O)c1NC(=O)c1sccc1
InChI:   InChI=1/C15H17NO3S2/c1-4-10-9(3)21-14(12(10)15(18)19-5-2)16-13(17)11-7-6-8-20-11/h6-8H,4-5H2,1-3H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=56.2833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.437 g/mol  logS: -4.82457  SlogP: 4.10939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696235  Sterimol/B1: 2.19129  Sterimol/B2: 4.82547  Sterimol/B3: 5.09872
  Sterimol/B4: 7.62027  Sterimol/L: 15.1896 
 
 Surface and Volume Properties
  Accessible surface: 572.733  Positive charged surface: 308.902  Negative charged surface: 263.831  Volume: 293.5
  Hydrophobic surface: 466.324  Hydrophilic surface: 106.409
 
 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.