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ACROSORGANICS-ZINC01751679

 MMsINC code: MMs00011834
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-/m1/s1

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Potential Energy
Epot(MMFF94)=21.9142 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: 0.214415  Sterimol/B1: 2.7059  Sterimol/B2: 4.56416  Sterimol/B3: 5.5547
  Sterimol/B4: 7.1809  Sterimol/L: 12.9186 
 
 Surface and Volume Properties
  Accessible surface: 507.31  Positive charged surface: 272.209  Negative charged surface: 235.101  Volume: 267.5
  Hydrophobic surface: 308.402  Hydrophilic surface: 198.908
 
 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


MMs00011835
ACROSORGANICS-ZINC01751679