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PUBCHEM-ZINC01412766

 MMsINC code: MMs02802677
Type: Neutral
Formula: C24H28N2O2S
SMILES:   S1CCC(N2C(CC2=O)c2ccccc2)(CC1)C(=O)Nc1c(cc(cc1C)C)C
InChI:   InChI=1/C24H28N2O2S/c1-16-13-17(2)22(18(3)14-16)25-23(28)24(9-11-29-12-10-24)26-20(15-21(26)27)19-7-5-4-6-8-19/h4-8,13-14,20H,9-12,15H2,1-3H3,(H,25,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.566 g/mol  logS: -5.79133  SlogP: 4.88526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179298  Sterimol/B1: 4.24119  Sterimol/B2: 4.46741  Sterimol/B3: 5.00509
  Sterimol/B4: 7.26034  Sterimol/L: 14.8979 
 
 Surface and Volume Properties
  Accessible surface: 594.64  Positive charged surface: 344.438  Negative charged surface: 208.832  Volume: 395.75
  Hydrophobic surface: 519.64  Hydrophilic surface: 75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.