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PUBCHEM-ZINC05170760

 MMsINC code: MMs03220008
Type: Neutral
Formula: C18H23ClN2O5S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(OCC(=O)NC2CCCC2)=O)cc1
InChI:   InChI=1/C18H23ClN2O5S/c19-13-7-9-15(10-8-13)27(24,25)21-11-3-6-16(21)18(23)26-12-17(22)20-14-4-1-2-5-14/h7-10,14,16H,1-6,11-12H2,(H,20,22)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=61.8532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.91 g/mol  logS: -4.12177  SlogP: 2.0951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046535  Sterimol/B1: 3.05402  Sterimol/B2: 3.60321  Sterimol/B3: 4.55678
  Sterimol/B4: 7.53963  Sterimol/L: 19.8892 
 
 Surface and Volume Properties
  Accessible surface: 676.929  Positive charged surface: 407.085  Negative charged surface: 269.844  Volume: 363.375
  Hydrophobic surface: 564.289  Hydrophilic surface: 112.64
 
 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.