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OAKWOOD-ZINC02390104

 MMsINC code: MMs02543666
Type: Neutral
Formula: C6H9NO2S
SMILES:   S=C=NC(CC)C(OC)=O
InChI:   InChI=1/C6H9NO2S/c1-3-5(7-4-10)6(8)9-2/h5H,3H2,1-2H3/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=26.6209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.209 g/mol  logS: -1.68176  SlogP: 1.0408  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.083778  Sterimol/B1: 2.49017  Sterimol/B2: 2.7201  Sterimol/B3: 2.93838
  Sterimol/B4: 6.84371  Sterimol/L: 10.4557 
 
 Surface and Volume Properties
  Accessible surface: 357.63  Positive charged surface: 213.861  Negative charged surface: 143.77  Volume: 149.125
  Hydrophobic surface: 192.413  Hydrophilic surface: 165.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.