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ENAMINE-ZINC03325313

 MMsINC code: MMs01372746
Type: Neutral
Formula: C12H17NO5S2
SMILES:   S(=O)(=O)(NC(CCSC)C(O)=O)c1ccccc1OC
InChI:   InChI=1/C12H17NO5S2/c1-18-10-5-3-4-6-11(10)20(16,17)13-9(12(14)15)7-8-19-2/h3-6,9,13H,7-8H2,1-2H3,(H,14,15)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=31.5831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.402 g/mol  logS: -2.46273  SlogP: 1.1798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.294807  Sterimol/B1: 2.76516  Sterimol/B2: 5.46394  Sterimol/B3: 5.70113
  Sterimol/B4: 5.7092  Sterimol/L: 11.7873 
 
 Surface and Volume Properties
  Accessible surface: 497.705  Positive charged surface: 278.281  Negative charged surface: 219.424  Volume: 274.125
  Hydrophobic surface: 300.589  Hydrophilic surface: 197.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01372747
ENAMINE-ZINC03325313