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PUBCHEM-ZINC02869187

 MMsINC code: MMs02947986
Type: Neutral
Formula: C19H21ClN2O4S
SMILES:   Clc1cc(S(=O)(=O)NC(C)c2ccccc2)ccc1OCC(=O)NCC=C
InChI:   InChI=1/C19H21ClN2O4S/c1-3-11-21-19(23)13-26-18-10-9-16(12-17(18)20)27(24,25)22-14(2)15-7-5-4-6-8-15/h3-10,12,14,22H,1,11,13H2,2H3,(H,21,23)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.906 g/mol  logS: -4.77144  SlogP: 3.156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538071  Sterimol/B1: 3.45143  Sterimol/B2: 3.46252  Sterimol/B3: 5.33254
  Sterimol/B4: 5.84708  Sterimol/L: 21.9688 
 
 Surface and Volume Properties
  Accessible surface: 681.626  Positive charged surface: 344.885  Negative charged surface: 336.741  Volume: 366.375
  Hydrophobic surface: 476.398  Hydrophilic surface: 205.228
 
 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.