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ASINEX-ZINC01355509

 MMsINC code: MMs00244081
Type: Neutral
Formula: C23H24N4O2S
SMILES:   s1cc(nc1NC(=O)c1ncccc1)-c1cc2CCN(c2cc1)C(=O)CC(C)(C)C
InChI:   InChI=1/C23H24N4O2S/c1-23(2,3)13-20(28)27-11-9-16-12-15(7-8-19(16)27)18-14-30-22(25-18)26-21(29)17-6-4-5-10-24-17/h4-8,10,12,14H,9,11,13H2,1-3H3,(H,25,26,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.537 g/mol  logS: -6.15096  SlogP: 4.78267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136973  Sterimol/B1: 2.3783  Sterimol/B2: 4.584  Sterimol/B3: 4.86917
  Sterimol/B4: 5.23103  Sterimol/L: 22.0671 
 
 Surface and Volume Properties
  Accessible surface: 704.044  Positive charged surface: 442.604  Negative charged surface: 261.44  Volume: 397.875
  Hydrophobic surface: 553.49  Hydrophilic surface: 150.554
 
 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.