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IFLAB-ZINC04942369

 MMsINC code: MMs02069474
Type: Neutral
Formula: C19H21ClN2O4S
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCCC1)C(=O)NCC(O)c1ccccc1
InChI:   InChI=1/C19H21ClN2O4S/c20-16-9-8-15(12-18(16)27(25,26)22-10-4-5-11-22)19(24)21-13-17(23)14-6-2-1-3-7-14/h1-3,6-9,12,17,23H,4-5,10-11,13H2,(H,21,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.906 g/mol  logS: -4.2966  SlogP: 2.6834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472738  Sterimol/B1: 3.57158  Sterimol/B2: 4.08488  Sterimol/B3: 4.29142
  Sterimol/B4: 5.52512  Sterimol/L: 19.9302 
 
 Surface and Volume Properties
  Accessible surface: 645.686  Positive charged surface: 360.553  Negative charged surface: 285.133  Volume: 357.75
  Hydrophobic surface: 510.728  Hydrophilic surface: 134.958
 
 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.