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PUBCHEM-ZINC05895021

 MMsINC code: MMs03433238
Type: Neutral
Formula: C24H24N2O2S
SMILES:   S(=O)(=O)(N1CC(=CCC1c1cc(C)c(nc1)-c1ccccc1)C)c1ccccc1
InChI:   InChI=1/C24H24N2O2S/c1-18-13-14-23(26(17-18)29(27,28)22-11-7-4-8-12-22)21-15-19(2)24(25-16-21)20-9-5-3-6-10-20/h3-13,15-16,23H,14,17H2,1-2H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.534 g/mol  logS: -4.91738  SlogP: 5.23452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561061  Sterimol/B1: 2.5083  Sterimol/B2: 3.14571  Sterimol/B3: 4.45886
  Sterimol/B4: 9.86757  Sterimol/L: 17.0994 
 
 Surface and Volume Properties
  Accessible surface: 628.101  Positive charged surface: 359.743  Negative charged surface: 266.018  Volume: 384.625
  Hydrophobic surface: 558.766  Hydrophilic surface: 69.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.