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PUBCHEM-ZINC00654004

 MMsINC code: MMs02721081
Type: Neutral
Formula: C23H24N2O3S
SMILES:   S(=O)(=O)(N1CCCCC1C)c1ccc(cc1)C(=O)Nc1cc2c(cc1)cccc2
InChI:   InChI=1/C23H24N2O3S/c1-17-6-4-5-15-25(17)29(27,28)22-13-10-19(11-14-22)23(26)24-21-12-9-18-7-2-3-8-20(18)16-21/h2-3,7-14,16-17H,4-6,15H2,1H3,(H,24,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -6.22767  SlogP: 4.6552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040096  Sterimol/B1: 2.20456  Sterimol/B2: 3.32097  Sterimol/B3: 4.94007
  Sterimol/B4: 6.31162  Sterimol/L: 20.7338 
 
 Surface and Volume Properties
  Accessible surface: 668.22  Positive charged surface: 382.139  Negative charged surface: 274.681  Volume: 381.25
  Hydrophobic surface: 569.965  Hydrophilic surface: 98.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.