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COMGENEX-ZINC05074153

 MMsINC code: MMs01172984
Type: Neutral
Formula: C18H19Cl2N3O2S
SMILES:   Clc1cc(Cl)ccc1C(=O)N(CC(=O)Nc1sccn1)C1CCCCC1
InChI:   InChI=1/C18H19Cl2N3O2S/c19-12-6-7-14(15(20)10-12)17(25)23(13-4-2-1-3-5-13)11-16(24)22-18-21-8-9-26-18/h6-10,13H,1-5,11H2,(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=282.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.341 g/mol  logS: -5.83254  SlogP: 4.8635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228523  Sterimol/B1: 3.13516  Sterimol/B2: 4.48472  Sterimol/B3: 5.87788
  Sterimol/B4: 6.4816  Sterimol/L: 14.8219 
 
 Surface and Volume Properties
  Accessible surface: 605.977  Positive charged surface: 317.107  Negative charged surface: 288.87  Volume: 346.375
  Hydrophobic surface: 519.683  Hydrophilic surface: 86.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.