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PUBCHEM-ZINC04461595

 MMsINC code: MMs03122575
Type: Neutral
Formula: C24H30N2O2S
SMILES:   S1CC(N(C(=O)c2ccccc2C)C1C(C)(C)C)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C24H30N2O2S/c1-16-11-9-10-14-19(16)22(28)26-20(15-29-23(26)24(3,4)5)21(27)25-17(2)18-12-7-6-8-13-18/h6-14,17,20,23H,15H2,1-5H3,(H,25,27)/t17-,20-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.582 g/mol  logS: -6.12059  SlogP: 4.89772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173224  Sterimol/B1: 3.34395  Sterimol/B2: 4.78214  Sterimol/B3: 5.28421
  Sterimol/B4: 8.1772  Sterimol/L: 16.1237 
 
 Surface and Volume Properties
  Accessible surface: 647.368  Positive charged surface: 393.922  Negative charged surface: 253.445  Volume: 408
  Hydrophobic surface: 544.398  Hydrophilic surface: 102.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.