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PUBCHEM-ZINC04818280

 MMsINC code: MMs03174658
Type: Neutral
Formula: C24H21N3O2S
SMILES:   S(Cc1[nH]c2c(n1)cc(cc2)C(=O)c1ccccc1)CC(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C24H21N3O2S/c1-16-7-10-19(11-8-16)25-23(28)15-30-14-22-26-20-12-9-18(13-21(20)27-22)24(29)17-5-3-2-4-6-17/h2-13H,14-15H2,1H3,(H,25,28)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.517 g/mol  logS: -7.145  SlogP: 5.24062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454994  Sterimol/B1: 2.8637  Sterimol/B2: 3.13714  Sterimol/B3: 5.62257
  Sterimol/B4: 7.20491  Sterimol/L: 22.2434 
 
 Surface and Volume Properties
  Accessible surface: 734.841  Positive charged surface: 426.845  Negative charged surface: 307.996  Volume: 396
  Hydrophobic surface: 573.846  Hydrophilic surface: 160.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.