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PUBCHEM-ZINC01144796

 MMsINC code: MMs02778577
Type: Neutral
Formula: C22H20Cl2N2O4S
SMILES:   Clc1cc(NC(=O)COc2ccc(S(=O)(=O)NC(C)c3ccccc3)cc2)ccc1Cl
InChI:   InChI=1/C22H20Cl2N2O4S/c1-15(16-5-3-2-4-6-16)26-31(28,29)19-10-8-18(9-11-19)30-14-22(27)25-17-7-12-20(23)21(24)13-17/h2-13,15,26H,14H2,1H3,(H,25,27)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.384 g/mol  logS: -6.83336  SlogP: 5.1459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664332  Sterimol/B1: 2.1938  Sterimol/B2: 5.0352  Sterimol/B3: 6.12314
  Sterimol/B4: 6.27023  Sterimol/L: 20.413 
 
 Surface and Volume Properties
  Accessible surface: 742.503  Positive charged surface: 342.83  Negative charged surface: 399.673  Volume: 410.625
  Hydrophobic surface: 599.184  Hydrophilic surface: 143.319
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.