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ENAMINE-ZINC03366376

 MMsINC code: MMs01398855
Type: Neutral
Formula: C13H19NO4S2
SMILES:   S(=O)(=O)(NC(CCSC)C(O)=O)c1ccc(cc1C)C
InChI:   InChI=1/C13H19NO4S2/c1-9-4-5-12(10(2)8-9)20(17,18)14-11(13(15)16)6-7-19-3/h4-5,8,11,14H,6-7H2,1-3H3,(H,15,16)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=33.0215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.43 g/mol  logS: -3.04674  SlogP: 1.78804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271619  Sterimol/B1: 2.56001  Sterimol/B2: 4.4822  Sterimol/B3: 5.77976
  Sterimol/B4: 7.21759  Sterimol/L: 12.832 
 
 Surface and Volume Properties
  Accessible surface: 508.205  Positive charged surface: 273.455  Negative charged surface: 234.75  Volume: 283.5
  Hydrophobic surface: 318.077  Hydrophilic surface: 190.128
 
 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


MMs01398856
ENAMINE-ZINC03366376