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NCID-ZINC01699630

 MMsINC code: MMs02329635
Type: Neutral
Formula: C26H22N6O2S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CNc1cc(nc2nc(c(nc12)-c1ccccc1)-c1ccccc
1)N
InChI:   InChI=1/C26H22N6O2S/c27-22-15-21(29-16-17-11-13-20(14-12-17)35(28,33)34)25-26(30-22)32-24(19-9-5-2-6-10-19)23(31-25)18-7-3-1-4-8-18/h1-15H,16H2,(H2,28,33,34)(H3,27,29,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.568 g/mol  logS: -7.74903  SlogP: 4.4669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425408  Sterimol/B1: 2.55012  Sterimol/B2: 3.61566  Sterimol/B3: 3.70482
  Sterimol/B4: 12.0099  Sterimol/L: 20.3726 
 
 Surface and Volume Properties
  Accessible surface: 760.934  Positive charged surface: 442.762  Negative charged surface: 313.422  Volume: 437.875
  Hydrophobic surface: 486.675  Hydrophilic surface: 274.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules


MMs02329636
NCID-ZINC01699630