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NCID-ZINC05759550

 MMsINC code: MMs02495478
Type: Neutral
Formula: C9H12N2O6S
SMILES:   s1cc([n+]([O-])c1C1OC(CO)C(O)C1O)C(=O)N
InChI:   InChI=1/C9H12N2O6S/c10-8(15)3-2-18-9(11(3)16)7-6(14)5(13)4(1-12)17-7/h2,4-7,12-14H,1H2,(H2,10,15)/t4-,5+,6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=53.9534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.269 g/mol  logS: -0.48208  SlogP: -2.2701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113984  Sterimol/B1: 2.21902  Sterimol/B2: 2.58803  Sterimol/B3: 4.61137
  Sterimol/B4: 6.32729  Sterimol/L: 13.2355 
 
 Surface and Volume Properties
  Accessible surface: 448.06  Positive charged surface: 258.677  Negative charged surface: 189.383  Volume: 217.375
  Hydrophobic surface: 171.53  Hydrophilic surface: 276.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.