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CHEMBRIDGE-ZINC00433810

 MMsINC code: MMs00613652
Type: Neutral
Formula: C17H19NO3S2
SMILES:   s1c(C)c(CC)c(C(OCC)=O)c1NC(=O)\C=C\c1sccc1
InChI:   InChI=1/C17H19NO3S2/c1-4-13-11(3)23-16(15(13)17(20)21-5-2)18-14(19)9-8-12-7-6-10-22-12/h6-10H,4-5H2,1-3H3,(H,18,19)/b9-8+

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Potential Energy
Epot(MMFF94)=62.5598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.475 g/mol  logS: -5.33039  SlogP: 4.50899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417695  Sterimol/B1: 2.1883  Sterimol/B2: 4.81179  Sterimol/B3: 4.95231
  Sterimol/B4: 7.89783  Sterimol/L: 17.5897 
 
 Surface and Volume Properties
  Accessible surface: 624.73  Positive charged surface: 336.399  Negative charged surface: 288.331  Volume: 323.5
  Hydrophobic surface: 514.474  Hydrophilic surface: 110.256
 
 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.