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PUBCHEM-ZINC06878827

 MMsINC code: MMs03885908
Type: Neutral
Formula: C18H19ClN4O5S
SMILES:   Clc1ccc(S(=O)(=O)N2CCN(CC2)C)cc1C(=O)Nc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C18H19ClN4O5S/c1-21-8-10-22(11-9-21)29(27,28)13-6-7-15(19)14(12-13)18(24)20-16-4-2-3-5-17(16)23(25)26/h2-7,12H,8-11H2,1H3,(H,20,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.892 g/mol  logS: -4.83968  SlogP: 2.4366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167647  Sterimol/B1: 2.15978  Sterimol/B2: 2.54734  Sterimol/B3: 6.98099
  Sterimol/B4: 8.26588  Sterimol/L: 15.7308 
 
 Surface and Volume Properties
  Accessible surface: 628.22  Positive charged surface: 351.494  Negative charged surface: 276.726  Volume: 365.875
  Hydrophobic surface: 484.156  Hydrophilic surface: 144.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03885909
PUBCHEM-ZINC06878827