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PUBCHEM-ZINC06778469

 MMsINC code: MMs03858636
Type: Neutral
Formula: C14H19NO3S2
SMILES:   s1cccc1CC(=O)N1CSCC1C(OCCCC)=O
InChI:   InChI=1/C14H19NO3S2/c1-2-3-6-18-14(17)12-9-19-10-15(12)13(16)8-11-5-4-7-20-11/h4-5,7,12H,2-3,6,8-10H2,1H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=50.0783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.442 g/mol  logS: -3.59175  SlogP: 2.53537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492746  Sterimol/B1: 3.30719  Sterimol/B2: 3.51792  Sterimol/B3: 4.08014
  Sterimol/B4: 7.85879  Sterimol/L: 15.9838 
 
 Surface and Volume Properties
  Accessible surface: 569.59  Positive charged surface: 349.58  Negative charged surface: 220.01  Volume: 290.75
  Hydrophobic surface: 448.054  Hydrophilic surface: 121.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.