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PUBCHEM-ZINC04735317

 MMsINC code: MMs03164161
Type: Neutral
Formula: C24H29NO3S
SMILES:   S1CC(N(C(=O)c2ccc(cc2)-c2ccccc2)C1C(C)C)C(OCCCC)=O
InChI:   InChI=1/C24H29NO3S/c1-4-5-15-28-24(27)21-16-29-23(17(2)3)25(21)22(26)20-13-11-19(12-14-20)18-9-7-6-8-10-18/h6-14,17,21,23H,4-5,15-16H2,1-3H3/t21-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.566 g/mol  logS: -7.05597  SlogP: 5.2366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536512  Sterimol/B1: 2.42741  Sterimol/B2: 3.04742  Sterimol/B3: 4.58237
  Sterimol/B4: 8.46923  Sterimol/L: 20.7746 
 
 Surface and Volume Properties
  Accessible surface: 700.044  Positive charged surface: 427.259  Negative charged surface: 263.4  Volume: 408.5
  Hydrophobic surface: 570.051  Hydrophilic surface: 129.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.