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CHEMBLOCK-ZINC04185225

 MMsINC code: MMs00545805
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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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.248 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: 0.134104  Sterimol/B1: 2.52837  Sterimol/B2: 2.92986  Sterimol/B3: 5.46911
  Sterimol/B4: 9.74207  Sterimol/L: 14.4985 
 
 Surface and Volume Properties
  Accessible surface: 607.546  Positive charged surface: 326.75  Negative charged surface: 280.796  Volume: 325.75
  Hydrophobic surface: 340.371  Hydrophilic surface: 267.175
 
 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.