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ENAMINE-ZINC05689786

 MMsINC code: MMs01633937
Type: Neutral
Formula: C16H17N3O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc([N+](=O)[O-])ccc1Nc1ccc(O)cc1
InChI:   InChI=1/C16H17N3O6S/c20-14-4-1-12(2-5-14)17-15-6-3-13(19(21)22)11-16(15)26(23,24)18-7-9-25-10-8-18/h1-6,11,17,20H,7-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.393 g/mol  logS: -3.63852  SlogP: 2.0649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151754  Sterimol/B1: 2.95227  Sterimol/B2: 5.09665  Sterimol/B3: 5.17666
  Sterimol/B4: 8.38723  Sterimol/L: 13.3019 
 
 Surface and Volume Properties
  Accessible surface: 566.393  Positive charged surface: 313.257  Negative charged surface: 253.136  Volume: 316.875
  Hydrophobic surface: 364.628  Hydrophilic surface: 201.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.