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IFLAB-ZINC01069943

 MMsINC code: MMs01983121
Type: Neutral
Formula: C19H21ClN2O5S
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCOCC1)C(=O)NCC(O)c1ccccc1
InChI:   InChI=1/C19H21ClN2O5S/c20-16-7-6-15(12-18(16)28(25,26)22-8-10-27-11-9-22)19(24)21-13-17(23)14-4-2-1-3-5-14/h1-7,12,17,23H,8-11,13H2,(H,21,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.905 g/mol  logS: -4.0357  SlogP: 1.9198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370983  Sterimol/B1: 3.5165  Sterimol/B2: 3.68987  Sterimol/B3: 3.89547
  Sterimol/B4: 6.05441  Sterimol/L: 20.3632 
 
 Surface and Volume Properties
  Accessible surface: 657.172  Positive charged surface: 379.93  Negative charged surface: 277.242  Volume: 366.125
  Hydrophobic surface: 513.678  Hydrophilic surface: 143.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.