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PUBCHEM-ZINC01012568

 MMsINC code: MMs02756619
Type: Neutral
Formula: C23H22ClN3O4S
SMILES:   Clc1ccc(cc1)CN(S(=O)(=O)c1ccc(cc1)C)CC(=O)Nc1ccc(cc1)C(=O)N
InChI:   InChI=1/C23H22ClN3O4S/c1-16-2-12-21(13-3-16)32(30,31)27(14-17-4-8-19(24)9-5-17)15-22(28)26-20-10-6-18(7-11-20)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)=89.6968 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: 0.0593453  Sterimol/B1: 2.44603  Sterimol/B2: 2.63897  Sterimol/B3: 4.85048
  Sterimol/B4: 10.4768  Sterimol/L: 19.4681 
 
 Surface and Volume Properties
  Accessible surface: 698.752  Positive charged surface: 352.475  Negative charged surface: 346.277  Volume: 419.25
  Hydrophobic surface: 509.719  Hydrophilic surface: 189.033
 
 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.