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ENAMINE-ZINC06882366

 MMsINC code: MMs01711007
Type: Neutral
Formula: C21H17N5OS
SMILES:   s1ccc(C#N)c1NC(=O)c1cc(nc2n(ncc12)C(C)C)-c1ccccc1
InChI:   InChI=1/C21H17N5OS/c1-13(2)26-19-17(12-23-26)16(10-18(24-19)14-6-4-3-5-7-14)20(27)25-21-15(11-22)8-9-28-21/h3-10,12-13H,1-2H3,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.467 g/mol  logS: -6.87606  SlogP: 4.96018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286665  Sterimol/B1: 2.37472  Sterimol/B2: 2.81912  Sterimol/B3: 4.87451
  Sterimol/B4: 10.3376  Sterimol/L: 16.528 
 
 Surface and Volume Properties
  Accessible surface: 650.288  Positive charged surface: 348.418  Negative charged surface: 291.003  Volume: 362
  Hydrophobic surface: 491.094  Hydrophilic surface: 159.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.