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NCID-ZINC01690577

 MMsINC code: MMs02322842
Type: Neutral
Formula: C12H26O2S2
SMILES:   S(C(C(CC)CSCCO)CCC)CCO
InChI:   InChI=1/C12H26O2S2/c1-3-5-12(16-9-7-14)11(4-2)10-15-8-6-13/h11-14H,3-10H2,1-2H3/t11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=68.9079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.47 g/mol  logS: -3.13218  SlogP: 2.6323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143884  Sterimol/B1: 2.0443  Sterimol/B2: 3.33186  Sterimol/B3: 4.85788
  Sterimol/B4: 9.9648  Sterimol/L: 14.9302 
 
 Surface and Volume Properties
  Accessible surface: 547.445  Positive charged surface: 419.812  Negative charged surface: 127.633  Volume: 274.125
  Hydrophobic surface: 364.315  Hydrophilic surface: 183.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.