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PUBCHEM-ZINC01155317

 MMsINC code: MMs02780404
Type: Neutral
Formula: C23H22ClN3O4S
SMILES:   Clc1ccc(S(=O)(=O)N(Cc2cc(ccc2)C)CC(=O)Nc2ccc(cc2)C(=O)N)cc1
InChI:   InChI=1/C23H22ClN3O4S/c1-16-3-2-4-17(13-16)14-27(32(30,31)21-11-7-19(24)8-12-21)15-22(28)26-20-9-5-18(6-10-20)23(25)29/h2-13H,14-15H2,1H3,(H2,25,29)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.965 g/mol  logS: -6.5231  SlogP: 3.84332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678614  Sterimol/B1: 2.27517  Sterimol/B2: 2.47218  Sterimol/B3: 5.5627
  Sterimol/B4: 10.1313  Sterimol/L: 19.9043 
 
 Surface and Volume Properties
  Accessible surface: 701.009  Positive charged surface: 366.011  Negative charged surface: 334.998  Volume: 417.375
  Hydrophobic surface: 519.642  Hydrophilic surface: 181.367
 
 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.