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NCID-ZINC05062984

 MMsINC code: MMs02434757
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+/m0/s1

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Potential Energy
Epot(MMFF94)=23.0047 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: 0.0629123  Sterimol/B1: 2.33976  Sterimol/B2: 3.0213  Sterimol/B3: 3.02158
  Sterimol/B4: 6.48522  Sterimol/L: 11.9941 
 
 Surface and Volume Properties
  Accessible surface: 409.904  Positive charged surface: 216.961  Negative charged surface: 192.943  Volume: 180.75
  Hydrophobic surface: 238.016  Hydrophilic surface: 171.888
 
 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.