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NCID-ZINC01669815

 MMsINC code: MMs02305894
Type: Ionized
Formula: C19H16N2O7S2-2
SMILES:   S(=O)(=O)([O-])c1cc(\N=C\c2ccc(N(C)C)cc2)c2c(c1)cc(S(=O)(=O)
[O-])cc2O
InChI:   InChI=1/C19H18N2O7S2/c1-21(2)14-5-3-12(4-6-14)11-20-17-9-15(29(23,24)25)7-13-8-16(30(26,27)28)10-18(22)19(13)17/h3-11,22H,1-2H3,(H,23,24,25)(H,26,27,28)/p-2/b20-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.476 g/mol  logS: -4.99614  SlogP: 2.1702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423811  Sterimol/B1: 2.49188  Sterimol/B2: 4.52391  Sterimol/B3: 6.26193
  Sterimol/B4: 6.41858  Sterimol/L: 18.3314 
 
 Surface and Volume Properties
  Accessible surface: 662.466  Positive charged surface: 299.404  Negative charged surface: 351.932  Volume: 364.5
  Hydrophobic surface: 399.514  Hydrophilic surface: 262.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 6  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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Parent related molecule:


MMs02305893
NCID-ZINC01669815