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NCID-ZINC01692438

 MMsINC code: MMs02324166
Type: Neutral
Formula: C3H6O2S
SMILES:   SC(=O)C(O)C
InChI:   InChI=1/C3H6O2S/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 106.145 g/mol  logS: -1.09098  SlogP: -0.1764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157674  Sterimol/B1: 2.33537  Sterimol/B2: 2.57258  Sterimol/B3: 3.13097
  Sterimol/B4: 4.19173  Sterimol/L: 8.18357 
 
 Surface and Volume Properties
  Accessible surface: 261.834  Positive charged surface: 137.339  Negative charged surface: 124.496  Volume: 93.5
  Hydrophobic surface: 95.9413  Hydrophilic surface: 165.8927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.