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NCID-ZINC05189266

 MMsINC code: MMs02447206
Type: Neutral
Formula: C7H14O4S2
SMILES:   S1CCSC1C(O)C(O)C(O)CO
InChI:   InChI=1/C7H14O4S2/c8-3-4(9)5(10)6(11)7-12-1-2-13-7/h4-11H,1-3H2/t4-,5+,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.317 g/mol  logS: -0.79371  SlogP: -1.1325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100222  Sterimol/B1: 2.25627  Sterimol/B2: 3.01183  Sterimol/B3: 3.45061
  Sterimol/B4: 4.80525  Sterimol/L: 13.2532 
 
 Surface and Volume Properties
  Accessible surface: 393.351  Positive charged surface: 274.408  Negative charged surface: 118.943  Volume: 192
  Hydrophobic surface: 202.104  Hydrophilic surface: 191.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.