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PUBCHEM-ZINC04560898

 MMsINC code: MMs03134207
Type: Neutral
Formula: C14H20ClN3O3S
SMILES:   ClCCCC(=O)N(CC1OCCC1)CC(=O)Nc1sccn1
InChI:   InChI=1/C14H20ClN3O3S/c15-5-1-4-13(20)18(9-11-3-2-7-21-11)10-12(19)17-14-16-6-8-22-14/h6,8,11H,1-5,7,9-10H2,(H,16,17,19)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.851 g/mol  logS: -2.66891  SlogP: 2.1082  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106458  Sterimol/B1: 2.38532  Sterimol/B2: 4.86998  Sterimol/B3: 6.53575
  Sterimol/B4: 7.07283  Sterimol/L: 15.007 
 
 Surface and Volume Properties
  Accessible surface: 603.865  Positive charged surface: 385.585  Negative charged surface: 218.28  Volume: 310
  Hydrophobic surface: 439.599  Hydrophilic surface: 164.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.