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NCID-ZINC01753094

 MMsINC code: MMs02363030
Type: Neutral
Formula: C12H22O4S2
SMILES:   S(CC(C(O)=O)(C)C)CCSCC(C(O)=O)(C)C
InChI:   InChI=1/C12H22O4S2/c1-11(2,9(13)14)7-17-5-6-18-8-12(3,4)10(15)16/h5-8H2,1-4H3,(H,13,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=37.1363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.436 g/mol  logS: -2.1369  SlogP: 2.6744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490962  Sterimol/B1: 2.37465  Sterimol/B2: 2.96019  Sterimol/B3: 4.82125
  Sterimol/B4: 4.87458  Sterimol/L: 18.3477 
 
 Surface and Volume Properties
  Accessible surface: 548.047  Positive charged surface: 361.854  Negative charged surface: 186.194  Volume: 277.125
  Hydrophobic surface: 278.805  Hydrophilic surface: 269.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02363031
NCID-ZINC01753094