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ENAMINE-ZINC03597989

 MMsINC code: MMs01520356
Type: Neutral
Formula: C23H21ClN2O3S
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCc2c1cccc2)C(=O)Nc1cc(ccc1C)C
InChI:   InChI=1/C23H21ClN2O3S/c1-15-7-8-16(2)20(13-15)25-23(27)18-9-10-19(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)=113.046 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: 0.0990301  Sterimol/B1: 2.82053  Sterimol/B2: 3.2028  Sterimol/B3: 6.13031
  Sterimol/B4: 8.00329  Sterimol/L: 17.6939 
 
 Surface and Volume Properties
  Accessible surface: 666.562  Positive charged surface: 352.877  Negative charged surface: 313.685  Volume: 395.25
  Hydrophobic surface: 586.868  Hydrophilic surface: 79.694
 
 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.