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ASINEX-ZINC04230919

 MMsINC code: MMs00320435
Type: Neutral
Formula: C17H16ClN5O3S
SMILES:   Clc1ccccc1-n1ncc2c1ncnc2SCC(=O)NCC(OCC)=O
InChI:   InChI=1/C17H16ClN5O3S/c1-2-26-15(25)8-19-14(24)9-27-17-11-7-22-23(16(11)20-10-21-17)13-6-4-3-5-12(13)18/h3-7,10H,2,8-9H2,1H3,(H,19,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.866 g/mol  logS: -6.02773  SlogP: 2.2403  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0106264  Sterimol/B1: 2.86994  Sterimol/B2: 3.4151  Sterimol/B3: 4.13323
  Sterimol/B4: 4.60789  Sterimol/L: 23.4655 
 
 Surface and Volume Properties
  Accessible surface: 676.599  Positive charged surface: 415.671  Negative charged surface: 254.683  Volume: 349
  Hydrophobic surface: 462.984  Hydrophilic surface: 213.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.