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CHEMSTAR-ZINC04044762

 MMsINC code: MMs01089243
Type: Ionized
Formula: C25H21N4O5S-
SMILES:   S(=O)(=O)([O-])c1cc(N=Nc2cc(C(=O)Nc3ccccc3N(C)C)c(O)c3c2cccc
3)ccc1
InChI:   InChI=1/C25H22N4O5S/c1-29(2)23-13-6-5-12-21(23)26-25(31)20-15-22(18-10-3-4-11-19(18)24(20)30)28-27-16-8-7-9-17(14-16)35(32,33)34/h3-15,30H,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)=110.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.532 g/mol  logS: -6.8126  SlogP: 5.1832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432337  Sterimol/B1: 3.96387  Sterimol/B2: 4.09833  Sterimol/B3: 4.19863
  Sterimol/B4: 11.4421  Sterimol/L: 17.5668 
 
 Surface and Volume Properties
  Accessible surface: 745.068  Positive charged surface: 383.336  Negative charged surface: 351.325  Volume: 433.375
  Hydrophobic surface: 582.207  Hydrophilic surface: 162.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01089242
CHEMSTAR-ZINC04044762