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ASINEX-ZINC01340341

 MMsINC code: MMs00239608
Type: Neutral
Formula: C21H21N3OS2
SMILES:   s1c2nc(nc(SCC(=O)c3c4c([nH]c3)cccc4)c2c(C)c1C)C(C)C
InChI:   InChI=1/C21H21N3OS2/c1-11(2)19-23-20(18-12(3)13(4)27-21(18)24-19)26-10-17(25)15-9-22-16-8-6-5-7-14(15)16/h5-9,11,22H,10H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.551 g/mol  logS: -7.14417  SlogP: 5.88784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025383  Sterimol/B1: 2.59371  Sterimol/B2: 3.61428  Sterimol/B3: 3.6335
  Sterimol/B4: 9.86916  Sterimol/L: 18.1053 
 
 Surface and Volume Properties
  Accessible surface: 665.989  Positive charged surface: 374.067  Negative charged surface: 281.619  Volume: 374.75
  Hydrophobic surface: 512.482  Hydrophilic surface: 153.507
 
 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.