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ENAMINE-ZINC03326622

 MMsINC code: MMs01373653
Type: Neutral
Formula: C23H22Cl2N2O4S
SMILES:   Clc1cc(C)c(NC(=O)CCN(S(=O)(=O)c2cc(Cl)ccc2)c2ccc(OC)cc2)cc1
InChI:   InChI=1/C23H22Cl2N2O4S/c1-16-14-18(25)6-11-22(16)26-23(28)12-13-27(19-7-9-20(31-2)10-8-19)32(29,30)21-5-3-4-17(24)15-21/h3-11,14-15H,12-13H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.411 g/mol  logS: -6.68008  SlogP: 5.53452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106775  Sterimol/B1: 2.53603  Sterimol/B2: 6.33135  Sterimol/B3: 6.56696
  Sterimol/B4: 6.85854  Sterimol/L: 18.1791 
 
 Surface and Volume Properties
  Accessible surface: 730.059  Positive charged surface: 356.015  Negative charged surface: 374.044  Volume: 427.125
  Hydrophobic surface: 632.615  Hydrophilic surface: 97.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.