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ENAMINE-ZINC03300926

 MMsINC code: MMs01358542
Type: Neutral
Formula: C18H24ClNO3S
SMILES:   Clc1ccc(SCCC(OCC(=O)N2C(CCCC2C)C)=O)cc1
InChI:   InChI=1/C18H24ClNO3S/c1-13-4-3-5-14(2)20(13)17(21)12-23-18(22)10-11-24-16-8-6-15(19)7-9-16/h6-9,13-14H,3-5,10-12H2,1-2H3/t13-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.913 g/mol  logS: -4.90581  SlogP: 4.1549  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0272859  Sterimol/B1: 2.29556  Sterimol/B2: 2.63912  Sterimol/B3: 4.99607
  Sterimol/B4: 6.13658  Sterimol/L: 20.2086 
 
 Surface and Volume Properties
  Accessible surface: 642.261  Positive charged surface: 371.68  Negative charged surface: 270.581  Volume: 346.25
  Hydrophobic surface: 510.971  Hydrophilic surface: 131.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.