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ENAMINE-ZINC03454494

 MMsINC code: MMs01453126
Type: Neutral
Formula: C13H19NO5S2
SMILES:   S(=O)(=O)(NC(CCSC)C(O)=O)c1ccc(OCC)cc1
InChI:   InChI=1/C13H19NO5S2/c1-3-19-10-4-6-11(7-5-10)21(17,18)14-12(13(15)16)8-9-20-2/h4-7,12,14H,3,8-9H2,1-2H3,(H,15,16)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=29.8014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.429 g/mol  logS: -2.78994  SlogP: 1.5699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654357  Sterimol/B1: 3.23072  Sterimol/B2: 3.33823  Sterimol/B3: 4.03352
  Sterimol/B4: 5.98334  Sterimol/L: 18.3027 
 
 Surface and Volume Properties
  Accessible surface: 565.6  Positive charged surface: 332.066  Negative charged surface: 233.533  Volume: 292.125
  Hydrophobic surface: 355.027  Hydrophilic surface: 210.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01453127
ENAMINE-ZINC03454494