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NCID-ZINC01729233

 MMsINC code: MMs02352352
Type: Neutral
Formula: C6H10OS
SMILES:   S(CCC=O)CC=C
InChI:   InChI=1/C6H10OS/c1-2-5-8-6-3-4-7/h2,4H,1,3,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.6353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.211 g/mol  logS: -0.99312  SlogP: 1.4946  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0730025  Sterimol/B1: 2.54094  Sterimol/B2: 2.67883  Sterimol/B3: 3.40118
  Sterimol/B4: 3.44683  Sterimol/L: 12.4531 
 
 Surface and Volume Properties
  Accessible surface: 339.207  Positive charged surface: 211.667  Negative charged surface: 127.54  Volume: 137.75
  Hydrophobic surface: 184.361  Hydrophilic surface: 154.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.