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ASINEX-ZINC00816968

 MMsINC code: MMs00179168
Type: Neutral
Formula: C28H26N2O4S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccc(OCC)cc1)c1ccccc1
InChI:   InChI=1/C28H26N2O4S/c1-2-34-24-19-17-23(18-20-24)29-28(31)26-15-9-10-16-27(26)30(21-22-11-5-3-6-12-22)35(32,33)25-13-7-4-8-14-25/h3-20H,2,21H2,1H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.592 g/mol  logS: -7.23778  SlogP: 5.9995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132763  Sterimol/B1: 3.05404  Sterimol/B2: 3.23914  Sterimol/B3: 5.99013
  Sterimol/B4: 8.58521  Sterimol/L: 18.9352 
 
 Surface and Volume Properties
  Accessible surface: 712.145  Positive charged surface: 427.576  Negative charged surface: 284.569  Volume: 460.25
  Hydrophobic surface: 627.948  Hydrophilic surface: 84.197
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.