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NCID-ZINC05062983

 MMsINC code: MMs02434756
Type: Neutral
Formula: C8H11NO2S
SMILES:   S=C1OC(CN1)COC(C#C)C
InChI:   InChI=1/C8H11NO2S/c1-3-6(2)10-5-7-4-9-8(12)11-7/h1,6-7H,4-5H2,2H3,(H,9,12)/t6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=23.0164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.247 g/mol  logS: -2.61223  SlogP: 0.298008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629195  Sterimol/B1: 2.33983  Sterimol/B2: 3.02149  Sterimol/B3: 3.022
  Sterimol/B4: 6.48446  Sterimol/L: 11.9935 
 
 Surface and Volume Properties
  Accessible surface: 410.684  Positive charged surface: 219.287  Negative charged surface: 191.397  Volume: 180.625
  Hydrophobic surface: 237.927  Hydrophilic surface: 172.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.