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PUBCHEM-ZINC05157957

 MMsINC code: MMs03214292
Type: Neutral
Formula: C5H7NO2S
SMILES:   S(N1CCOC1=O)C=C
InChI:   InChI=1/C5H7NO2S/c1-2-9-6-3-4-8-5(6)7/h2H,1,3-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.182 g/mol  logS: -1.24956  SlogP: 1.2303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10165  Sterimol/B1: 2.69501  Sterimol/B2: 2.88576  Sterimol/B3: 3.50486
  Sterimol/B4: 4.44507  Sterimol/L: 10.4332 
 
 Surface and Volume Properties
  Accessible surface: 312.337  Positive charged surface: 177.726  Negative charged surface: 134.611  Volume: 127.625
  Hydrophobic surface: 206.74  Hydrophilic surface: 105.597
 
 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.