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CHEMBLOCK-ZINC04185222

 MMsINC code: MMs00545804
Type: Neutral
Formula: C17H18N2O6S
SMILES:   S(c1cc(NC2OCC(O)C(O)C2O)cc([N+](=O)[O-])c1)c1ccccc1
InChI:   InChI=1/C17H18N2O6S/c20-14-9-25-17(16(22)15(14)21)18-10-6-11(19(23)24)8-13(7-10)26-12-4-2-1-3-5-12/h1-8,14-18,20-22H,9H2/t14-,15-,16-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=115.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.405 g/mol  logS: -4.38142  SlogP: 1.5969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776327  Sterimol/B1: 2.5788  Sterimol/B2: 2.61808  Sterimol/B3: 5.28973
  Sterimol/B4: 7.59784  Sterimol/L: 17.7026 
 
 Surface and Volume Properties
  Accessible surface: 600.504  Positive charged surface: 323.63  Negative charged surface: 276.874  Volume: 326.875
  Hydrophobic surface: 339.262  Hydrophilic surface: 261.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.