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NCID-ZINC04974300

 MMsINC code: MMs02422291
Type: Ionized
Formula: C25H20N3O6S-
SMILES:   S(=O)(=O)([O-])c1cc(N=Nc2c3c(cc(C(=O)Nc4ccc(cc4C)C)c2O)cccc3
)c(O)cc1
InChI:   InChI=1/C25H21N3O6S/c1-14-7-9-20(15(2)11-14)26-25(31)19-12-16-5-3-4-6-18(16)23(24(19)30)28-27-21-13-17(35(32,33)34)8-10-22(21)29/h3-13,29-30H,1-2H3,(H,26,31)(H,32,33,34)/p-1/b28-27+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.516 g/mol  logS: -7.15763  SlogP: 5.43964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127983  Sterimol/B1: 3.30795  Sterimol/B2: 3.54959  Sterimol/B3: 3.60883
  Sterimol/B4: 9.2755  Sterimol/L: 22.0807 
 
 Surface and Volume Properties
  Accessible surface: 746.666  Positive charged surface: 343.072  Negative charged surface: 393.254  Volume: 428.25
  Hydrophobic surface: 561.66  Hydrophilic surface: 185.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 3  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02422290
NCID-ZINC04974300