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CHEMBRIDGE-ZINC01111390

 MMsINC code: MMs00661914
Type: Neutral
Formula: C24H25N3OS
SMILES:   S(CC(=O)Nc1ccccc1C)c1nc(nc2c1CCCC2)-c1cc(ccc1)C
InChI:   InChI=1/C24H25N3OS/c1-16-8-7-10-18(14-16)23-26-21-13-6-4-11-19(21)24(27-23)29-15-22(28)25-20-12-5-3-9-17(20)2/h3,5,7-10,12,14H,4,6,11,13,15H2,1-2H3,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.55 g/mol  logS: -8.02569  SlogP: 5.36998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216769  Sterimol/B1: 2.45527  Sterimol/B2: 2.64604  Sterimol/B3: 3.40949
  Sterimol/B4: 11.7246  Sterimol/L: 17.54 
 
 Surface and Volume Properties
  Accessible surface: 704.071  Positive charged surface: 438.667  Negative charged surface: 260.369  Volume: 398.25
  Hydrophobic surface: 625.599  Hydrophilic surface: 78.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.