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NCID-ZINC01702999

 MMsINC code: MMs02332161
Type: Neutral
Formula: C9H18O4S2
SMILES:   S1(=O)(=O)CCS(=O)(=O)C1(C(C)C)C(C)C
InChI:   InChI=1/C9H18O4S2/c1-7(2)9(8(3)4)14(10,11)5-6-15(9,12)13/h7-8H,5-6H2,1-4H3

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Potential Energy
Epot(MMFF94)=73.5421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.371 g/mol  logS: -1.47918  SlogP: 0.8379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.443529  Sterimol/B1: 3.0423  Sterimol/B2: 3.62043  Sterimol/B3: 4.57352
  Sterimol/B4: 6.16028  Sterimol/L: 9.54315 
 
 Surface and Volume Properties
  Accessible surface: 377.264  Positive charged surface: 206.682  Negative charged surface: 170.582  Volume: 211.375
  Hydrophobic surface: 221.04  Hydrophilic surface: 156.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.