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PUBCHEM-ZINC04095528

 MMsINC code: MMs03089390
Type: Neutral
Formula: C14H19NO6S
SMILES:   S(\C(=N\O)\Cc1ccccc1)C1OC(CO)C(O)C(O)C1O
InChI:   InChI=1/C14H19NO6S/c16-7-9-11(17)12(18)13(19)14(21-9)22-10(15-20)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-20H,6-7H2/b15-10-/t9-,11-,12+,13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=108.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.373 g/mol  logS: -1.97637  SlogP: -0.45013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110835  Sterimol/B1: 3.08206  Sterimol/B2: 4.61228  Sterimol/B3: 4.87983
  Sterimol/B4: 5.57214  Sterimol/L: 14.7852 
 
 Surface and Volume Properties
  Accessible surface: 543.178  Positive charged surface: 355.567  Negative charged surface: 187.611  Volume: 288.5
  Hydrophobic surface: 285.14  Hydrophilic surface: 258.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.