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PUBCHEM-ZINC06930956

 MMsINC code: MMs03905472
Type: Neutral
Formula: C9H12N2O4S
SMILES:   s1cc(nc1C1OC(C)C(O)C1O)C(=O)N
InChI:   InChI=1/C9H12N2O4S/c1-3-5(12)6(13)7(15-3)9-11-4(2-16-9)8(10)14/h2-3,5-7,12-13H,1H3,(H2,10,14)/t3-,5+,6+,7-/m1/s1

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Potential Energy
Epot(MMFF94)=79.6016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.271 g/mol  logS: -0.67854  SlogP: -0.4809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103077  Sterimol/B1: 2.55256  Sterimol/B2: 3.52505  Sterimol/B3: 3.9026
  Sterimol/B4: 4.81164  Sterimol/L: 13.3251 
 
 Surface and Volume Properties
  Accessible surface: 427.515  Positive charged surface: 271.685  Negative charged surface: 155.831  Volume: 203.75
  Hydrophobic surface: 210.273  Hydrophilic surface: 217.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.