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NCID-ZINC01712616

 MMsINC code: MMs02339338
Type: Neutral
Formula: C6H10O2S
SMILES:   S(=O)(=O)(CC=C)CC=C
InChI:   InChI=1/C6H10O2S/c1-3-5-9(7,8)6-4-2/h3-4H,1-2,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.21 g/mol  logS: -0.69417  SlogP: 0.7732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980868  Sterimol/B1: 2.7056  Sterimol/B2: 2.8381  Sterimol/B3: 2.95341
  Sterimol/B4: 3.31554  Sterimol/L: 12.052 
 
 Surface and Volume Properties
  Accessible surface: 340.962  Positive charged surface: 184.031  Negative charged surface: 156.932  Volume: 139.375
  Hydrophobic surface: 183.182  Hydrophilic surface: 157.78
 
 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.