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NCID-ZINC04726734

 MMsINC code: MMs02398646
Type: Neutral
Formula: C6H10O2S
SMILES:   S(=O)(=O)(\C=C/C)\C=C\C
InChI:   InChI=1/C6H10O2S/c1-3-5-9(7,8)6-4-2/h3-6H,1-2H3/b5-3-,6-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.21 g/mol  logS: -0.26157  SlogP: 1.4684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108972  Sterimol/B1: 2.29387  Sterimol/B2: 2.94279  Sterimol/B3: 3.56609
  Sterimol/B4: 4.15835  Sterimol/L: 11.3423 
 
 Surface and Volume Properties
  Accessible surface: 336.97  Positive charged surface: 184.697  Negative charged surface: 152.273  Volume: 137.875
  Hydrophobic surface: 248.437  Hydrophilic surface: 88.533
 
 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.