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PUBCHEM-ZINC02976991

 MMsINC code: MMs02971280
Type: Neutral
Formula: C13H11NO4S
SMILES:   S(Oc1ccc(cc1)\C=N\O)(=O)(=O)c1ccccc1
InChI:   InChI=1/C13H11NO4S/c15-14-10-11-6-8-12(9-7-11)18-19(16,17)13-4-2-1-3-5-13/h1-10,15H/b14-10+

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Potential Energy
Epot(MMFF94)=79.4505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.3 g/mol  logS: -3.30354  SlogP: 2.2624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655301  Sterimol/B1: 2.49147  Sterimol/B2: 3.07078  Sterimol/B3: 3.32697
  Sterimol/B4: 6.9297  Sterimol/L: 13.7119 
 
 Surface and Volume Properties
  Accessible surface: 469.678  Positive charged surface: 237.928  Negative charged surface: 231.75  Volume: 237.25
  Hydrophobic surface: 303.048  Hydrophilic surface: 166.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.