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ASINEX-ZINC00918410

 MMsINC code: MMs00219876
Type: Neutral
Formula: C25H24N2O4S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(OC)ccc2NC1=O)CCc1ccccc1)c1ccccc1
InChI:   InChI=1/C25H24N2O4S/c1-31-22-12-13-24-20(17-22)16-21(25(28)26-24)18-27(15-14-19-8-4-2-5-9-19)32(29,30)23-10-6-3-7-11-23/h2-13,16-17H,14-15,18H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.543 g/mol  logS: -5.81243  SlogP: 3.96427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11376  Sterimol/B1: 3.69256  Sterimol/B2: 3.99734  Sterimol/B3: 5.26428
  Sterimol/B4: 6.40647  Sterimol/L: 18.8351 
 
 Surface and Volume Properties
  Accessible surface: 675.794  Positive charged surface: 401.317  Negative charged surface: 274.477  Volume: 419.75
  Hydrophobic surface: 561.415  Hydrophilic surface: 114.379
 
 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.