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ASINEX-ZINC00798359

 MMsINC code: MMs00168919
Type: Neutral
Formula: C20H17N5OS
SMILES:   s1c2c(nc1Nc1nc(C)c(cn1)C(=O)Nc1ccccc1C)cccc2
InChI:   InChI=1/C20H17N5OS/c1-12-7-3-4-8-15(12)23-18(26)14-11-21-19(22-13(14)2)25-20-24-16-9-5-6-10-17(16)27-20/h3-11H,1-2H3,(H,23,26)(H,21,22,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.456 g/mol  logS: -6.2405  SlogP: 4.69904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132231  Sterimol/B1: 2.13534  Sterimol/B2: 2.20125  Sterimol/B3: 3.88262
  Sterimol/B4: 8.97373  Sterimol/L: 19.9924 
 
 Surface and Volume Properties
  Accessible surface: 630.364  Positive charged surface: 382.602  Negative charged surface: 247.762  Volume: 346.125
  Hydrophobic surface: 524.489  Hydrophilic surface: 105.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.