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ENAMINE-ZINC02648465

 MMsINC code: MMs01273730
Type: Neutral
Formula: C22H22ClN3O5S
SMILES:   Clc1cc(N(S(=O)(=O)C)CC(=O)Nc2ccccc2C(=O)NCc2occc2)ccc1C
InChI:   InChI=1/C22H22ClN3O5S/c1-15-9-10-16(12-19(15)23)26(32(2,29)30)14-21(27)25-20-8-4-3-7-18(20)22(28)24-13-17-6-5-11-31-17/h3-12H,13-14H2,1-2H3,(H,24,28)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.953 g/mol  logS: -5.85523  SlogP: 3.84252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522294  Sterimol/B1: 2.99385  Sterimol/B2: 4.7152  Sterimol/B3: 5.19138
  Sterimol/B4: 7.64347  Sterimol/L: 21.0785 
 
 Surface and Volume Properties
  Accessible surface: 756.628  Positive charged surface: 386.552  Negative charged surface: 370.075  Volume: 418.75
  Hydrophobic surface: 625.837  Hydrophilic surface: 130.791
 
 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.