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NCID-ZINC05004407

 MMsINC code: MMs02426637
Type: Neutral
Formula: C6H10O3S
SMILES:   S1C2C1C(OC2CO)OC
InChI:   InChI=1/C6H10O3S/c1-8-6-5-4(10-5)3(2-7)9-6/h3-7H,2H2,1H3/t3-,4-,5-,6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.209 g/mol  logS: -0.84357  SlogP: -0.166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113514  Sterimol/B1: 2.62702  Sterimol/B2: 2.77436  Sterimol/B3: 3.3715
  Sterimol/B4: 5.95441  Sterimol/L: 10.0952 
 
 Surface and Volume Properties
  Accessible surface: 346.591  Positive charged surface: 239.448  Negative charged surface: 107.143  Volume: 143.625
  Hydrophobic surface: 214.929  Hydrophilic surface: 131.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.