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NCID-ZINC04403668

 MMsINC code: MMs02384839
Type: Neutral
Formula: C12H26O7S2
SMILES:   S(C(SCC)C(O)C(O)C(O)C(O)C(O)C(O)CO)CC
InChI:   InChI=1/C12H26O7S2/c1-3-20-12(21-4-2)11(19)10(18)9(17)8(16)7(15)6(14)5-13/h6-19H,3-5H2,1-2H3/t6-,7-,8-,9-,10+,11+/m1/s1

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Potential Energy
Epot(MMFF94)=132.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.465 g/mol  logS: -0.69167  SlogP: -2.0236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816953  Sterimol/B1: 2.15454  Sterimol/B2: 2.41103  Sterimol/B3: 4.9667
  Sterimol/B4: 8.15847  Sterimol/L: 16.9053 
 
 Surface and Volume Properties
  Accessible surface: 582.531  Positive charged surface: 410.2  Negative charged surface: 172.331  Volume: 312.125
  Hydrophobic surface: 276.795  Hydrophilic surface: 305.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.