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IBS-ZINC02276074

 MMsINC code: MMs01821881
Type: Neutral
Formula: C9H11NO5S
SMILES:   S(OCC\N=C\c1ccccc1O)(O)(=O)=O
InChI:   InChI=1/C9H11NO5S/c11-9-4-2-1-3-8(9)7-10-5-6-15-16(12,13)14/h1-4,7,11H,5-6H2,(H,12,13,14)/b10-7+

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Potential Energy
Epot(MMFF94)=30.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.255 g/mol  logS: -1.39892  SlogP: 0.0648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867503  Sterimol/B1: 2.58619  Sterimol/B2: 3.77629  Sterimol/B3: 4.12051
  Sterimol/B4: 4.345  Sterimol/L: 13.5173 
 
 Surface and Volume Properties
  Accessible surface: 448.349  Positive charged surface: 263.598  Negative charged surface: 184.751  Volume: 201.375
  Hydrophobic surface: 261.101  Hydrophilic surface: 187.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs01821882
IBS-ZINC02276074