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CHEMBRIDGE-ZINC00436909

 MMsINC code: MMs00614666
Type: Neutral
Formula: C15H17NO3S2
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)Cc1sccc1
InChI:   InChI=1/C15H17NO3S2/c1-4-19-15(18)13-9(2)10(3)21-14(13)16-12(17)8-11-6-5-7-20-11/h5-7H,4,8H2,1-3H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=70.2304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.437 g/mol  logS: -4.37082  SlogP: 3.78431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590856  Sterimol/B1: 2.27445  Sterimol/B2: 2.40509  Sterimol/B3: 4.70496
  Sterimol/B4: 10.0538  Sterimol/L: 14.9295 
 
 Surface and Volume Properties
  Accessible surface: 580.749  Positive charged surface: 325.045  Negative charged surface: 255.704  Volume: 294.875
  Hydrophobic surface: 494.338  Hydrophilic surface: 86.411
 
 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.