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PUBCHEM-ZINC05616306

MMsINC code: MMs03325497

Type: Neutral
Formula: C15H17N3O6S
SMILES:   S(=O)(=O)(NC(C(O)c1ccc([N+](=O)[O-])cc1)CO)c1cc(N)ccc1
InChI:   InChI=1/C15H17N3O6S/c16-11-2-1-3-13(8-11)25(23,24)17-14(9-19)15(20)10-4-6-12(7-5-10)18(21)22/h1-8,14-15,17,19-20H,9,16H2/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=80.4516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.382 g/mol  logS: -3.09679  SlogP: 0.6453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135875  Sterimol/B1: 2.40495  Sterimol/B2: 4.45482  Sterimol/B3: 4.68036
  Sterimol/B4: 5.77898  Sterimol/L: 16.2206 
 
 Surface and Volume Properties
  Accessible surface: 561.488  Positive charged surface: 289.149  Negative charged surface: 272.339  Volume: 307.125
  Hydrophobic surface: 274.996  Hydrophilic surface: 286.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.