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CHEMDIV-ZINC06819166

 MMsINC code: MMs01042675
Type: Neutral
Formula: C22H23N3O3S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(n(c1)C)C(=O)NCc1ccc(cc1)C
InChI:   InChI=1/C22H23N3O3S/c1-16-7-9-17(10-8-16)14-23-22(26)21-13-19(15-24(21)2)29(27,28)25-12-11-18-5-3-4-6-20(18)25/h3-10,13,15H,11-12,14H2,1-2H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.51 g/mol  logS: -4.18427  SlogP: 3.64049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821964  Sterimol/B1: 4.05381  Sterimol/B2: 4.11813  Sterimol/B3: 4.21701
  Sterimol/B4: 9.48968  Sterimol/L: 16.8786 
 
 Surface and Volume Properties
  Accessible surface: 691.986  Positive charged surface: 423.85  Negative charged surface: 268.136  Volume: 381.875
  Hydrophobic surface: 578.1  Hydrophilic surface: 113.886
 
 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.