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ENAMINE-ZINC05748964

MMsINC code: MMs01637180

Type: Neutral
Formula: C9H9NO5S2
SMILES:   S(=O)(C)c1cc([N+](=O)[O-])c(SCC(O)=O)cc1
InChI:   InChI=1/C9H9NO5S2/c1-17(15)6-2-3-8(16-5-9(11)12)7(4-6)10(13)14/h2-4H,5H2,1H3,(H,11,12)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=75.3473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.305 g/mol  logS: -3.48252  SlogP: 1.5089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432896  Sterimol/B1: 2.05684  Sterimol/B2: 2.80293  Sterimol/B3: 4.10297
  Sterimol/B4: 6.4732  Sterimol/L: 14.5792 
 
 Surface and Volume Properties
  Accessible surface: 446.36  Positive charged surface: 217.287  Negative charged surface: 229.073  Volume: 214.125
  Hydrophobic surface: 196.627  Hydrophilic surface: 249.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01637181
ENAMINE-ZINC05748964