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ASINEX-ZINC06680924

 MMsINC code: MMs00444622
Type: Neutral
Formula: C17H19ClN2O3S2
SMILES:   Clc1ccccc1NC(=O)c1scc(S(=O)(=O)N2CC(CCC2)C)c1
InChI:   InChI=1/C17H19ClN2O3S2/c1-12-5-4-8-20(10-12)25(22,23)13-9-16(24-11-13)17(21)19-15-7-3-2-6-14(15)18/h2-3,6-7,9,11-12H,4-5,8,10H2,1H3,(H,19,21)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.935 g/mol  logS: -4.76531  SlogP: 4.0744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102643  Sterimol/B1: 2.08673  Sterimol/B2: 4.378  Sterimol/B3: 5.18733
  Sterimol/B4: 8.00363  Sterimol/L: 16.3379 
 
 Surface and Volume Properties
  Accessible surface: 608.852  Positive charged surface: 307.226  Negative charged surface: 301.627  Volume: 342.5
  Hydrophobic surface: 494.833  Hydrophilic surface: 114.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.