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ENAMINE-ZINC02641851

 MMsINC code: MMs01269511
Type: Neutral
Formula: C24H21N5O2S2
SMILES:   s1cccc1-c1nnc(SCc2nc3cc(ccc3n2CC)C(O)=O)n1Cc1ccccc1
InChI:   InChI=1/C24H21N5O2S2/c1-2-28-19-11-10-17(23(30)31)13-18(19)25-21(28)15-33-24-27-26-22(20-9-6-12-32-20)29(24)14-16-7-4-3-5-8-16/h3-13H,2,14-15H2,1H3,(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.597 g/mol  logS: -7.78668  SlogP: 6.2142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621538  Sterimol/B1: 2.93948  Sterimol/B2: 4.38904  Sterimol/B3: 5.04329
  Sterimol/B4: 6.23776  Sterimol/L: 21.2863 
 
 Surface and Volume Properties
  Accessible surface: 718.918  Positive charged surface: 391.855  Negative charged surface: 327.063  Volume: 430.5
  Hydrophobic surface: 513.689  Hydrophilic surface: 205.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01269512
ENAMINE-ZINC02641851