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COMGENEX-ZINC04408483

 MMsINC code: MMs01137181
Type: Neutral
Formula: C19H23ClN4O2S
SMILES:   Clc1nc(SCc2ccc(cc2)C(=O)NCCOC)nc(N2CCCC2)c1
InChI:   InChI=1/C19H23ClN4O2S/c1-26-11-8-21-18(25)15-6-4-14(5-7-15)13-27-19-22-16(20)12-17(23-19)24-9-2-3-10-24/h4-7,12H,2-3,8-11,13H2,1H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.938 g/mol  logS: -5.80415  SlogP: 3.6651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388124  Sterimol/B1: 2.4243  Sterimol/B2: 3.95105  Sterimol/B3: 4.72732
  Sterimol/B4: 8.63675  Sterimol/L: 20.5558 
 
 Surface and Volume Properties
  Accessible surface: 720.103  Positive charged surface: 474.672  Negative charged surface: 245.431  Volume: 372.75
  Hydrophobic surface: 582.794  Hydrophilic surface: 137.309
 
 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: no related molecules available.