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ENAMINE-ZINC03302079

 MMsINC code: MMs01359155
Type: Neutral
Formula: C15H21ClN2O5S
SMILES:   Clc1ccc(S(=O)(=O)N(CC(OCC(=O)NCCCC)=O)C)cc1
InChI:   InChI=1/C15H21ClN2O5S/c1-3-4-9-17-14(19)11-23-15(20)10-18(2)24(21,22)13-7-5-12(16)6-8-13/h5-8H,3-4,9-11H2,1-2H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.861 g/mol  logS: -3.65767  SlogP: 1.42  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0449177  Sterimol/B1: 3.0619  Sterimol/B2: 4.48452  Sterimol/B3: 5.65888
  Sterimol/B4: 6.21785  Sterimol/L: 18.4611 
 
 Surface and Volume Properties
  Accessible surface: 635.069  Positive charged surface: 392.656  Negative charged surface: 242.413  Volume: 333.125
  Hydrophobic surface: 473.019  Hydrophilic surface: 162.05
 
 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.