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ENAMINE-ZINC03454494

 MMsINC code: MMs01453127
Type: Ionized
Formula: C13H18NO5S2-
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)/p-1/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=29.8869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.421 g/mol  logS: -3.05039  SlogP: 0.2352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896482  Sterimol/B1: 2.95334  Sterimol/B2: 4.30271  Sterimol/B3: 5.01693
  Sterimol/B4: 5.20146  Sterimol/L: 17.7041 
 
 Surface and Volume Properties
  Accessible surface: 562.759  Positive charged surface: 303.365  Negative charged surface: 259.394  Volume: 291.25
  Hydrophobic surface: 355.514  Hydrophilic surface: 207.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01453126
ENAMINE-ZINC03454494