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NCID-ZINC01585985

 MMsINC code: MMs02242226
Type: Neutral
Formula: C9H12N2O4S
SMILES:   s1cc(nc1C1OC(CC1O)CO)C(=O)N
InChI:   InChI=1/C9H12N2O4S/c10-8(14)5-3-16-9(11-5)7-6(13)1-4(2-12)15-7/h3-4,6-7,12-13H,1-2H2,(H2,10,14)/t4-,6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=60.4591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.271 g/mol  logS: -0.5531  SlogP: -0.4793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117378  Sterimol/B1: 2.29403  Sterimol/B2: 2.65498  Sterimol/B3: 4.54247
  Sterimol/B4: 5.12774  Sterimol/L: 13.3137 
 
 Surface and Volume Properties
  Accessible surface: 437.679  Positive charged surface: 293.888  Negative charged surface: 143.791  Volume: 203.375
  Hydrophobic surface: 221.406  Hydrophilic surface: 216.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.