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NCID-ZINC01996114

 MMsINC code: MMs02377363
Type: Neutral
Formula: C4H6O2S2
SMILES:   S1SCCC1C(O)=O
InChI:   InChI=1/C4H6O2S2/c5-4(6)3-1-2-7-8-3/h3H,1-2H2,(H,5,6)/t3-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.7832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.222 g/mol  logS: -2.03267  SlogP: 1.2247  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.137551  Sterimol/B1: 2.17442  Sterimol/B2: 2.6046  Sterimol/B3: 3.18144
  Sterimol/B4: 4.62926  Sterimol/L: 9.30983 
 
 Surface and Volume Properties
  Accessible surface: 292.588  Positive charged surface: 141.846  Negative charged surface: 150.742  Volume: 120.375
  Hydrophobic surface: 102.868  Hydrophilic surface: 189.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02377364
NCID-ZINC01996114