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ASINEX-ZINC00780095

 MMsINC code: MMs00160012
Type: Neutral
Formula: C24H28N2O4S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(OC)ccc2NC1=O)C1CCCCC1)c1ccc(cc1)C
InChI:   InChI=1/C24H28N2O4S/c1-17-8-11-22(12-9-17)31(28,29)26(20-6-4-3-5-7-20)16-19-14-18-15-21(30-2)10-13-23(18)25-24(19)27/h8-15,20H,3-7,16H2,1-2H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.564 g/mol  logS: -5.92812  SlogP: 4.36272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770123  Sterimol/B1: 2.48199  Sterimol/B2: 4.00859  Sterimol/B3: 5.68515
  Sterimol/B4: 6.44187  Sterimol/L: 20.0817 
 
 Surface and Volume Properties
  Accessible surface: 675.841  Positive charged surface: 444.171  Negative charged surface: 231.67  Volume: 413
  Hydrophobic surface: 569.484  Hydrophilic surface: 106.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.