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NCID-ZINC05062982

 MMsINC code: MMs02434755
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)=23.1445 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: 0.112417  Sterimol/B1: 2.5245  Sterimol/B2: 3.12186  Sterimol/B3: 4.46527
  Sterimol/B4: 4.83197  Sterimol/L: 12.5557 
 
 Surface and Volume Properties
  Accessible surface: 412.016  Positive charged surface: 220.404  Negative charged surface: 191.612  Volume: 180.125
  Hydrophobic surface: 240.108  Hydrophilic surface: 171.908
 
 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.