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PUBCHEM-ZINC03874609

 MMsINC code: MMs03082481
Type: Neutral
Formula: C12H17NO7S
SMILES:   S(C1OC(CO)C(O)C(O)C1O)c1ccc(N(O)O)cc1
InChI:   InChI=1/C12H17NO7S/c14-5-8-9(15)10(16)11(17)12(20-8)21-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-19H,5H2/t8-,9+,10+,11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=100.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.334 g/mol  logS: -1.09599  SlogP: -0.8366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651277  Sterimol/B1: 2.4155  Sterimol/B2: 3.46912  Sterimol/B3: 4.07395
  Sterimol/B4: 6.63936  Sterimol/L: 15.2049 
 
 Surface and Volume Properties
  Accessible surface: 515.336  Positive charged surface: 334.179  Negative charged surface: 181.158  Volume: 266.5
  Hydrophobic surface: 231.237  Hydrophilic surface: 284.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.