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ACROSORGANICS-ZINC01751678

 MMsINC code: MMs00011832
Type: Neutral
Formula: C12H17NO4S2
SMILES:   S(=O)(=O)(NC(CCSC)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C12H17NO4S2/c1-9-3-5-10(6-4-9)19(16,17)13-11(12(14)15)7-8-18-2/h3-6,11,13H,7-8H2,1-2H3,(H,14,15)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=21.4472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.403 g/mol  logS: -2.88627  SlogP: 1.47962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768836  Sterimol/B1: 3.22155  Sterimol/B2: 3.66598  Sterimol/B3: 4.33402
  Sterimol/B4: 5.21441  Sterimol/L: 16.5911 
 
 Surface and Volume Properties
  Accessible surface: 517.903  Positive charged surface: 286.317  Negative charged surface: 231.587  Volume: 265.125
  Hydrophobic surface: 336.869  Hydrophilic surface: 181.034
 
 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


MMs00011833
ACROSORGANICS-ZINC01751678