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CHEMBLOCK-ZINC04571278

 MMsINC code: MMs00557317
Type: Neutral
Formula: C17H18N2O5S
SMILES:   S(c1cc(NC2OCC(O)C(O)C2)cc([N+](=O)[O-])c1)c1ccccc1
InChI:   InChI=1/C17H18N2O5S/c20-15-9-17(24-10-16(15)21)18-11-6-12(19(22)23)8-14(7-11)25-13-4-2-1-3-5-13/h1-8,15-18,20-21H,9-10H2/t15-,16-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=86.4473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.406 g/mol  logS: -4.78573  SlogP: 2.6261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694777  Sterimol/B1: 2.63317  Sterimol/B2: 2.67394  Sterimol/B3: 5.24614
  Sterimol/B4: 7.67874  Sterimol/L: 17.67 
 
 Surface and Volume Properties
  Accessible surface: 596.879  Positive charged surface: 324.945  Negative charged surface: 271.934  Volume: 320.75
  Hydrophobic surface: 364.268  Hydrophilic surface: 232.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.