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NCID-ZINC01674465

 MMsINC code: MMs02310035
Type: Neutral
Formula: C3H4O2S
SMILES:   S1(=O)(=O)CC=C1
InChI:   InChI=1/C3H4O2S/c4-6(5)2-1-3-6/h1-2H,3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.129 g/mol  logS: -0.12312  SlogP: -0.0715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.31015  Sterimol/B1: 2.07853  Sterimol/B2: 3.06662  Sterimol/B3: 3.06753
  Sterimol/B4: 4.60699  Sterimol/L: 7.40301 
 
 Surface and Volume Properties
  Accessible surface: 237.573  Positive charged surface: 68.4775  Negative charged surface: 128.27  Volume: 82.5
  Hydrophobic surface: 107.263  Hydrophilic surface: 130.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.