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ENAMINE-ZINC03598419

 MMsINC code: MMs01520511
Type: Neutral
Formula: C23H21ClN2O3S
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCc2c1cccc2)C(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C23H21ClN2O3S/c1-15-7-10-20(16(2)13-15)25-23(27)18-8-9-19(24)22(14-18)30(28,29)26-12-11-17-5-3-4-6-21(17)26/h3-10,13-14H,11-12H2,1-2H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.951 g/mol  logS: -6.64484  SlogP: 4.96051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431387  Sterimol/B1: 3.63776  Sterimol/B2: 3.73205  Sterimol/B3: 4.23478
  Sterimol/B4: 7.46896  Sterimol/L: 18.7212 
 
 Surface and Volume Properties
  Accessible surface: 680.238  Positive charged surface: 356.552  Negative charged surface: 323.686  Volume: 392.375
  Hydrophobic surface: 595.526  Hydrophilic surface: 84.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.