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ASINEX-ZINC04716823

 MMsINC code: MMs00364575
Type: Neutral
Formula: C20H17N3O5S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C)c1cc(ccc1)C(=O)Nc1ccc([N+](=O)[O-])cc
1
InChI:   InChI=1/C20H17N3O5S/c1-14-5-7-17(8-6-14)22-29(27,28)19-4-2-3-15(13-19)20(24)21-16-9-11-18(12-10-16)23(25)26/h2-13,22H,1H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.438 g/mol  logS: -6.28086  SlogP: 3.95632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092118  Sterimol/B1: 2.40078  Sterimol/B2: 4.19681  Sterimol/B3: 4.62591
  Sterimol/B4: 8.17889  Sterimol/L: 19.7978 
 
 Surface and Volume Properties
  Accessible surface: 648.537  Positive charged surface: 305.633  Negative charged surface: 342.904  Volume: 355.125
  Hydrophobic surface: 447.297  Hydrophilic surface: 201.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.