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ENAMINE-ZINC03169819

 MMsINC code: MMs01293855
Type: Neutral
Formula: C23H18Cl2N4O2S
SMILES:   Clc1ccc(Cl)cc1S(=O)(=O)Nc1nc2c(nc1N1CCCc3c1cccc3)cccc2
InChI:   InChI=1/C23H18Cl2N4O2S/c24-16-11-12-17(25)21(14-16)32(30,31)28-22-23(27-19-9-3-2-8-18(19)26-22)29-13-5-7-15-6-1-4-10-20(15)29/h1-4,6,8-12,14H,5,7,13H2,(H,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.395 g/mol  logS: -6.57393  SlogP: 5.82167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20694  Sterimol/B1: 2.43721  Sterimol/B2: 4.37928  Sterimol/B3: 4.59858
  Sterimol/B4: 11.6109  Sterimol/L: 13.9878 
 
 Surface and Volume Properties
  Accessible surface: 633.581  Positive charged surface: 305.23  Negative charged surface: 328.351  Volume: 406.5
  Hydrophobic surface: 540.358  Hydrophilic surface: 93.223
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.