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ASINEX-ZINC01346261

 MMsINC code: MMs00241803
Type: Neutral
Formula: C19H21N5OS
SMILES:   S(CC(=O)NC1CCCCC1)c1ncnc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C19H21N5OS/c25-17(23-14-7-3-1-4-8-14)12-26-19-16-11-22-24(18(16)20-13-21-19)15-9-5-2-6-10-15/h2,5-6,9-11,13-14H,1,3-4,7-8,12H2,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.477 g/mol  logS: -6.0292  SlogP: 3.3565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215345  Sterimol/B1: 3.50074  Sterimol/B2: 3.60965  Sterimol/B3: 4.11419
  Sterimol/B4: 4.81831  Sterimol/L: 21.8489 
 
 Surface and Volume Properties
  Accessible surface: 649.025  Positive charged surface: 441.142  Negative charged surface: 201.86  Volume: 347.875
  Hydrophobic surface: 514.85  Hydrophilic surface: 134.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.