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PUBCHEM-ZINC05226090

 MMsINC code: MMs03225611
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-/m0/s1

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Potential Energy
Epot(MMFF94)=44.3327 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: 0.0715597  Sterimol/B1: 2.61701  Sterimol/B2: 2.61983  Sterimol/B3: 4.67011
  Sterimol/B4: 11.1153  Sterimol/L: 16.7872 
 
 Surface and Volume Properties
  Accessible surface: 674.108  Positive charged surface: 385.675  Negative charged surface: 288.433  Volume: 372.625
  Hydrophobic surface: 513.617  Hydrophilic surface: 160.491
 
 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.