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PUBCHEM-ZINC04778247

 MMsINC code: MMs03170014
Type: Neutral
Formula: C18H25ClN2O5S
SMILES:   Clc1cc(S(=O)(=O)N2CC(CCC2)C(=O)NCC2OCCC2)ccc1OC
InChI:   InChI=1/C18H25ClN2O5S/c1-25-17-7-6-15(10-16(17)19)27(23,24)21-8-2-4-13(12-21)18(22)20-11-14-5-3-9-26-14/h6-7,10,13-14H,2-5,8-9,11-12H2,1H3,(H,20,22)/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.926 g/mol  logS: -3.25956  SlogP: 2.0445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378593  Sterimol/B1: 1.969  Sterimol/B2: 2.76603  Sterimol/B3: 4.92152
  Sterimol/B4: 8.07648  Sterimol/L: 20.0602 
 
 Surface and Volume Properties
  Accessible surface: 673.821  Positive charged surface: 449.698  Negative charged surface: 224.122  Volume: 367.875
  Hydrophobic surface: 568.948  Hydrophilic surface: 104.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.