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ASINEX-ZINC01158543

 MMsINC code: MMs00229706
Type: Neutral
Formula: C23H24N2O3S
SMILES:   S(=O)(=O)(N1CCCC1C(=O)NCCc1c2c(ccc1)cccc2)c1ccccc1
InChI:   InChI=1/C23H24N2O3S/c26-23(24-16-15-19-10-6-9-18-8-4-5-13-21(18)19)22-14-7-17-25(22)29(27,28)20-11-2-1-3-12-20/h1-6,8-13,22H,7,14-17H2,(H,24,26)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -5.73064  SlogP: 3.35177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472737  Sterimol/B1: 2.49349  Sterimol/B2: 2.49941  Sterimol/B3: 5.24839
  Sterimol/B4: 8.86213  Sterimol/L: 18.4934 
 
 Surface and Volume Properties
  Accessible surface: 675.811  Positive charged surface: 387.871  Negative charged surface: 277.441  Volume: 386.5
  Hydrophobic surface: 602.704  Hydrophilic surface: 73.107
 
 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.