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NCID-ZINC01708902

 MMsINC code: MMs02336612
Type: Neutral
Formula: C7H14O3S2
SMILES:   S1CCSC1CC(O)C(O)CO
InChI:   InChI=1/C7H14O3S2/c8-4-6(10)5(9)3-7-11-1-2-12-7/h5-10H,1-4H2/t5-,6+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.318 g/mol  logS: -1.19802  SlogP: -0.1033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620795  Sterimol/B1: 2.4328  Sterimol/B2: 2.69684  Sterimol/B3: 3.14045
  Sterimol/B4: 4.661  Sterimol/L: 13.2395 
 
 Surface and Volume Properties
  Accessible surface: 399.535  Positive charged surface: 277.46  Negative charged surface: 122.075  Volume: 184.375
  Hydrophobic surface: 205.896  Hydrophilic surface: 193.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.