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CHEMDIV-ZINC05025939

 MMsINC code: MMs00979715
Type: Neutral
Formula: C18H20ClN3O2S
SMILES:   Clc1ccc(cc1)-c1nn(c2sc(cc12)C(=O)NCCCOCC)C
InChI:   InChI=1/C18H20ClN3O2S/c1-3-24-10-4-9-20-17(23)15-11-14-16(21-22(2)18(14)25-15)12-5-7-13(19)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.896 g/mol  logS: -6.08  SlogP: 4.4708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125997  Sterimol/B1: 2.76004  Sterimol/B2: 2.79116  Sterimol/B3: 5.82641
  Sterimol/B4: 6.23204  Sterimol/L: 21.7905 
 
 Surface and Volume Properties
  Accessible surface: 674.275  Positive charged surface: 404.8  Negative charged surface: 264.115  Volume: 345.875
  Hydrophobic surface: 577.77  Hydrophilic surface: 96.505
 
 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.