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NCID-ZINC01589124

 MMsINC code: MMs02244486
Type: Neutral
Formula: C8H12N2O4S
SMILES:   s1cc(nc1COCC(O)CO)C(=O)N
InChI:   InChI=1/C8H12N2O4S/c9-8(13)6-4-15-7(10-6)3-14-2-5(12)1-11/h4-5,11-12H,1-3H2,(H2,9,13)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=48.9879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.26 g/mol  logS: -0.20249  SlogP: -0.6218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598271  Sterimol/B1: 2.70794  Sterimol/B2: 2.94422  Sterimol/B3: 3.94926
  Sterimol/B4: 5.46544  Sterimol/L: 14.8809 
 
 Surface and Volume Properties
  Accessible surface: 450.514  Positive charged surface: 288.757  Negative charged surface: 161.757  Volume: 197.375
  Hydrophobic surface: 222.332  Hydrophilic surface: 228.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.