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ENAMINE-ZINC05837632

 MMsINC code: MMs01642204
Type: Neutral
Formula: C18H20ClN3O3S
SMILES:   Clc1ncc(cc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1
InChI:   InChI=1/C18H20ClN3O3S/c19-17-9-8-14(13-20-17)18(23)21-15-6-5-7-16(12-15)26(24,25)22-10-3-1-2-4-11-22/h5-9,12-13H,1-4,10-11H2,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.895 g/mol  logS: -4.01176  SlogP: 3.552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551557  Sterimol/B1: 2.51846  Sterimol/B2: 3.61987  Sterimol/B3: 3.87224
  Sterimol/B4: 7.96011  Sterimol/L: 18.7543 
 
 Surface and Volume Properties
  Accessible surface: 617.952  Positive charged surface: 341.463  Negative charged surface: 276.49  Volume: 344.5
  Hydrophobic surface: 510.067  Hydrophilic surface: 107.885
 
 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.