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PUBCHEM-ZINC02906739

 MMsINC code: MMs02957355
Type: Neutral
Formula: C22H21N3O5S
SMILES:   S(=O)(=O)(N(CC(=O)NC(C)c1ccccc1)c1ccccc1)c1ccccc1[N+](=O)[O-
]
InChI:   InChI=1/C22H21N3O5S/c1-17(18-10-4-2-5-11-18)23-22(26)16-24(19-12-6-3-7-13-19)31(29,30)21-15-9-8-14-20(21)25(27)28/h2-15,17H,16H2,1H3,(H,23,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.492 g/mol  logS: -6.18021  SlogP: 3.763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171062  Sterimol/B1: 3.18961  Sterimol/B2: 4.49616  Sterimol/B3: 5.80889
  Sterimol/B4: 8.71641  Sterimol/L: 15.4828 
 
 Surface and Volume Properties
  Accessible surface: 665.653  Positive charged surface: 337.843  Negative charged surface: 327.811  Volume: 390.5
  Hydrophobic surface: 517.761  Hydrophilic surface: 147.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.