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ENAMINE-ZINC03323429

 MMsINC code: MMs01371551
Type: Neutral
Formula: C21H20N6OS
SMILES:   S(CC(=O)Nc1c(n[nH]c1C)C)c1nnc(n1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C21H20N6OS/c1-14-19(15(2)24-23-14)22-18(28)13-29-21-26-25-20(16-9-5-3-6-10-16)27(21)17-11-7-4-8-12-17/h3-12H,13H2,1-2H3,(H,22,28)(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.498 g/mol  logS: -7.0693  SlogP: 4.00504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06688  Sterimol/B1: 2.39634  Sterimol/B2: 3.61178  Sterimol/B3: 6.48364
  Sterimol/B4: 7.58521  Sterimol/L: 19.3053 
 
 Surface and Volume Properties
  Accessible surface: 683.374  Positive charged surface: 393.765  Negative charged surface: 289.609  Volume: 378.375
  Hydrophobic surface: 517.55  Hydrophilic surface: 165.824
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.