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PUBCHEM-ZINC04725066

 MMsINC code: MMs03163481
Type: Neutral
Formula: C20H20ClN3OS2
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)c2sccc2)n1C1CCCCC1
InChI:   InChI=1/C20H20ClN3OS2/c21-15-10-8-14(9-11-15)19-22-23-20(24(19)16-5-2-1-3-6-16)27-13-17(25)18-7-4-12-26-18/h4,7-12,16H,1-3,5-6,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.985 g/mol  logS: -8.29754  SlogP: 6.2357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464268  Sterimol/B1: 3.45512  Sterimol/B2: 3.84088  Sterimol/B3: 5.07895
  Sterimol/B4: 6.89152  Sterimol/L: 19.9414 
 
 Surface and Volume Properties
  Accessible surface: 659.645  Positive charged surface: 320.706  Negative charged surface: 338.938  Volume: 374.125
  Hydrophobic surface: 572.016  Hydrophilic surface: 87.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.