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PUBCHEM-ZINC06762920

 MMsINC code: MMs03856349
Type: Neutral
Formula: C18H25ClN2O5S
SMILES:   Clc1ccc(S(=O)(=O)NC(C(C)C)C(OCC(=O)NC2CCCC2)=O)cc1
InChI:   InChI=1/C18H25ClN2O5S/c1-12(2)17(21-27(24,25)15-9-7-13(19)8-10-15)18(23)26-11-16(22)20-14-5-3-4-6-14/h7-10,12,14,17,21H,3-6,11H2,1-2H3,(H,20,22)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=52.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.926 g/mol  logS: -4.22456  SlogP: 2.2449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061729  Sterimol/B1: 3.62805  Sterimol/B2: 3.73301  Sterimol/B3: 5.22101
  Sterimol/B4: 6.1273  Sterimol/L: 19.5173 
 
 Surface and Volume Properties
  Accessible surface: 661.061  Positive charged surface: 376.299  Negative charged surface: 284.761  Volume: 371.125
  Hydrophobic surface: 491.66  Hydrophilic surface: 169.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.