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NCID-ZINC03633634

 MMsINC code: MMs02380881
Type: Neutral
Formula: C5H9NOS
SMILES:   S=C1OCC(N1)CC
InChI:   InChI=1/C5H9NOS/c1-2-4-3-7-5(8)6-4/h4H,2-3H2,1H3,(H,6,8)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=8.71218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.199 g/mol  logS: -1.75271  SlogP: 0.6697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165411  Sterimol/B1: 2.97382  Sterimol/B2: 2.9768  Sterimol/B3: 3.84713
  Sterimol/B4: 4.07154  Sterimol/L: 9.92355 
 
 Surface and Volume Properties
  Accessible surface: 304.919  Positive charged surface: 181.089  Negative charged surface: 123.831  Volume: 127.125
  Hydrophobic surface: 157.043  Hydrophilic surface: 147.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.