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ASINEX-ZINC00881295

 MMsINC code: MMs00205904
Type: Neutral
Formula: C24H24N2O4S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)c1ccccc1C(=O)NC1CC1)c1ccc(OC)cc1
InChI:   InChI=1/C24H24N2O4S/c1-30-20-13-15-21(16-14-20)31(28,29)26(17-18-7-3-2-4-8-18)23-10-6-5-9-22(23)24(27)25-19-11-12-19/h2-10,13-16,19H,11-12,17H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.532 g/mol  logS: -5.63909  SlogP: 4.2493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12536  Sterimol/B1: 4.49761  Sterimol/B2: 4.63578  Sterimol/B3: 5.0246
  Sterimol/B4: 6.99697  Sterimol/L: 18.1204 
 
 Surface and Volume Properties
  Accessible surface: 665.924  Positive charged surface: 417.704  Negative charged surface: 248.22  Volume: 410.875
  Hydrophobic surface: 564.394  Hydrophilic surface: 101.53
 
 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.