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ENAMINE-ZINC06849937

 MMsINC code: MMs01705532
Type: Neutral
Formula: C22H20N4OS
SMILES:   s1ccnc1NC(=O)c1cn(nc1-c1ccc(cc1)C)Cc1ccc(cc1)C
InChI:   InChI=1/C22H20N4OS/c1-15-3-7-17(8-4-15)13-26-14-19(21(27)24-22-23-11-12-28-22)20(25-26)18-9-5-16(2)6-10-18/h3-12,14H,13H2,1-2H3,(H,23,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.495 g/mol  logS: -6.26721  SlogP: 5.19044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903067  Sterimol/B1: 2.50301  Sterimol/B2: 6.02326  Sterimol/B3: 6.78396
  Sterimol/B4: 7.32036  Sterimol/L: 17.9507 
 
 Surface and Volume Properties
  Accessible surface: 686.04  Positive charged surface: 406.069  Negative charged surface: 279.971  Volume: 373.375
  Hydrophobic surface: 595.279  Hydrophilic surface: 90.761
 
 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.