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ENAMINE-ZINC02654708

MMsINC code: MMs01277975

Type: Neutral
Formula: C21H19ClN2O6S
SMILES:   Clc1ccc(cc1S(=O)(=O)NCc1ccccc1)C(OCC(=O)NCc1occc1)=O
InChI:   InChI=1/C21H19ClN2O6S/c22-18-9-8-16(21(26)30-14-20(25)23-13-17-7-4-10-29-17)11-19(18)31(27,28)24-12-15-5-2-1-3-6-15/h1-11,24H,12-14H2,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=73.0802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.91 g/mol  logS: -5.79882  SlogP: 3.4175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320115  Sterimol/B1: 3.06606  Sterimol/B2: 4.25978  Sterimol/B3: 4.63665
  Sterimol/B4: 7.06792  Sterimol/L: 24.1128 
 
 Surface and Volume Properties
  Accessible surface: 741.482  Positive charged surface: 359.75  Negative charged surface: 381.732  Volume: 392.75
  Hydrophobic surface: 547.126  Hydrophilic surface: 194.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.