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NCID-ZINC01584698

 MMsINC code: MMs02241278
Type: Neutral
Formula: C12H22O4S2
SMILES:   S(C(C(O)=O)C)CCCCCCSC(C(O)=O)C
InChI:   InChI=1/C12H22O4S2/c1-9(11(13)14)17-7-5-3-4-6-8-18-10(2)12(15)16/h9-10H,3-8H2,1-2H3,(H,13,14)(H,15,16)/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=33.5728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.436 g/mol  logS: -3.02748  SlogP: 2.9594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283355  Sterimol/B1: 2.32788  Sterimol/B2: 2.77176  Sterimol/B3: 3.68284
  Sterimol/B4: 4.5478  Sterimol/L: 20.9289 
 
 Surface and Volume Properties
  Accessible surface: 571.817  Positive charged surface: 370.455  Negative charged surface: 201.363  Volume: 277
  Hydrophobic surface: 294.705  Hydrophilic surface: 277.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02241279
NCID-ZINC01584698