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NCID-ZINC01620254

 MMsINC code: MMs02268502
Type: Neutral
Formula: C9H10N2O3S
SMILES:   s1cc(nc1C1OC(C=C1)CO)C(=O)N
InChI:   InChI=1/C9H10N2O3S/c10-8(13)6-4-15-9(11-6)7-2-1-5(3-12)14-7/h1-2,4-5,7,12H,3H2,(H2,10,13)/t5-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=46.5606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.256 g/mol  logS: -1.05969  SlogP: 0.3259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852723  Sterimol/B1: 2.42737  Sterimol/B2: 2.55221  Sterimol/B3: 4.59336
  Sterimol/B4: 5.03029  Sterimol/L: 13.0257 
 
 Surface and Volume Properties
  Accessible surface: 419.007  Positive charged surface: 250.677  Negative charged surface: 168.33  Volume: 194.25
  Hydrophobic surface: 207.202  Hydrophilic surface: 211.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.