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CHEMBRIDGE-ZINC04881510

 MMsINC code: MMs00808439
Type: Neutral
Formula: C23H23N3O3S
SMILES:   s1cccc1C(=O)Nc1cc(C(=O)Nc2ccc(cc2)C)c(N2CCOCC2)cc1
InChI:   InChI=1/C23H23N3O3S/c1-16-4-6-17(7-5-16)24-22(27)19-15-18(25-23(28)21-3-2-14-30-21)8-9-20(19)26-10-12-29-13-11-26/h2-9,14-15H,10-13H2,1H3,(H,24,27)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -5.82434  SlogP: 4.39772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482448  Sterimol/B1: 2.57158  Sterimol/B2: 3.16783  Sterimol/B3: 4.05393
  Sterimol/B4: 10.4287  Sterimol/L: 19.4148 
 
 Surface and Volume Properties
  Accessible surface: 694.869  Positive charged surface: 424.728  Negative charged surface: 270.141  Volume: 395
  Hydrophobic surface: 610.992  Hydrophilic surface: 83.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.