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ASINEX-ZINC04966772

 MMsINC code: MMs00415578
Type: Neutral
Formula: C17H18ClN3O2S
SMILES:   Clc1ccc(cc1)C(=O)C1CCN(CC1)CC(=O)Nc1sccn1
InChI:   InChI=1/C17H18ClN3O2S/c18-14-3-1-12(2-4-14)16(23)13-5-8-21(9-6-13)11-15(22)20-17-19-7-10-24-17/h1-4,7,10,13H,5-6,8-9,11H2,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.869 g/mol  logS: -4.09863  SlogP: 3.3299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572012  Sterimol/B1: 2.62534  Sterimol/B2: 4.40394  Sterimol/B3: 4.96824
  Sterimol/B4: 5.20832  Sterimol/L: 19.4863 
 
 Surface and Volume Properties
  Accessible surface: 603.917  Positive charged surface: 348.944  Negative charged surface: 254.973  Volume: 323.5
  Hydrophobic surface: 504.858  Hydrophilic surface: 99.059
 
 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


MMs00415579
ASINEX-ZINC04966772