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MAYBRIDGE-ZINC01032665

 MMsINC code: MMs02149926
Type: Ionized
Formula: C24H17N4O3S-
SMILES:   S(=O)([O-])(=[NH])c1cc(ccc1)-c1oc(cc1)C1n2c(nc3c2cccc3)-c2c(
N1)cccc2
InChI:   InChI=1/C24H17N4O3S/c25-32(29,30)16-7-5-6-15(14-16)21-12-13-22(31-21)24-26-18-9-2-1-8-17(18)23-27-19-10-3-4-11-20(19)28(23)24/h1-14,24,26H,(H-,25,29,30)/q-1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.491 g/mol  logS: -8.37593  SlogP: 5.0028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13778  Sterimol/B1: 2.2737  Sterimol/B2: 3.55469  Sterimol/B3: 4.92416
  Sterimol/B4: 9.94722  Sterimol/L: 16.2617 
 
 Surface and Volume Properties
  Accessible surface: 656.163  Positive charged surface: 331.415  Negative charged surface: 324.748  Volume: 395
  Hydrophobic surface: 521.692  Hydrophilic surface: 134.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02149925
MAYBRIDGE-ZINC01032665