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ENAMINE-ZINC02659457

 MMsINC code: MMs01281200
Type: Neutral
Formula: C25H22N6O2S
SMILES:   S(Cc1nc2cc(ccc2n1CC)C(O)=O)c1nnc(n1-c1ccccc1C)-c1cccnc1
InChI:   InChI=1/C25H22N6O2S/c1-3-30-21-11-10-17(24(32)33)13-19(21)27-22(30)15-34-25-29-28-23(18-8-6-12-26-14-18)31(25)20-9-5-4-7-16(20)2/h4-14H,3,15H2,1-2H3,(H,32,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.557 g/mol  logS: -7.12242  SlogP: 5.53062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998978  Sterimol/B1: 2.45615  Sterimol/B2: 4.28821  Sterimol/B3: 6.64431
  Sterimol/B4: 7.10952  Sterimol/L: 21.6673 
 
 Surface and Volume Properties
  Accessible surface: 734.29  Positive charged surface: 432.393  Negative charged surface: 301.897  Volume: 435.875
  Hydrophobic surface: 519.883  Hydrophilic surface: 214.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01281201
ENAMINE-ZINC02659457