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ASINEX-ZINC00806557

 MMsINC code: MMs00172890
Type: Neutral
Formula: C21H19N5O2S
SMILES:   s1c2c(nc1Nc1nc(C)c(cn1)C(=O)Nc1ccc(OCC)cc1)cccc2
InChI:   InChI=1/C21H19N5O2S/c1-3-28-15-10-8-14(9-11-15)24-19(27)16-12-22-20(23-13(16)2)26-21-25-17-6-4-5-7-18(17)29-21/h4-12H,3H2,1-2H3,(H,24,27)(H,22,23,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.482 g/mol  logS: -6.45762  SlogP: 4.78932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00865522  Sterimol/B1: 2.60149  Sterimol/B2: 3.30459  Sterimol/B3: 4.08829
  Sterimol/B4: 6.92243  Sterimol/L: 23.2216 
 
 Surface and Volume Properties
  Accessible surface: 693.427  Positive charged surface: 437.568  Negative charged surface: 255.859  Volume: 370.75
  Hydrophobic surface: 546.441  Hydrophilic surface: 146.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.