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ASINEX-ZINC05001715

 MMsINC code: MMs00430999
Type: Neutral
Formula: C20H22N4OS
SMILES:   S(Cc1ccccc1)c1nnc(n1C)CNC(=O)Cc1ccc(cc1)C
InChI:   InChI=1/C20H22N4OS/c1-15-8-10-16(11-9-15)12-19(25)21-13-18-22-23-20(24(18)2)26-14-17-6-4-3-5-7-17/h3-11H,12-14H2,1-2H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.489 g/mol  logS: -5.54967  SlogP: 4.16669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337509  Sterimol/B1: 3.70474  Sterimol/B2: 3.82304  Sterimol/B3: 3.87147
  Sterimol/B4: 3.98116  Sterimol/L: 23.1981 
 
 Surface and Volume Properties
  Accessible surface: 685.612  Positive charged surface: 423.463  Negative charged surface: 262.149  Volume: 360.25
  Hydrophobic surface: 560.47  Hydrophilic surface: 125.142
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.