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ASINEX-ZINC00822781

 MMsINC code: MMs00181656
Type: Neutral
Formula: C28H24N2O4S
SMILES:   S(=O)(=O)(c1ccc(NC(=O)Cc2ccccc2)cc1)c1ccc(NC(=O)Cc2ccccc2)cc
1
InChI:   InChI=1/C28H24N2O4S/c31-27(19-21-7-3-1-4-8-21)29-23-11-15-25(16-12-23)35(33,34)26-17-13-24(14-18-26)30-28(32)20-22-9-5-2-6-10-22/h1-18H,19-20H2,(H,29,31)(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.576 g/mol  logS: -7.41235  SlogP: 4.88174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458213  Sterimol/B1: 3.3265  Sterimol/B2: 3.60829  Sterimol/B3: 5.73931
  Sterimol/B4: 5.80242  Sterimol/L: 25.2505 
 
 Surface and Volume Properties
  Accessible surface: 816.689  Positive charged surface: 454.158  Negative charged surface: 362.531  Volume: 455.25
  Hydrophobic surface: 683.981  Hydrophilic surface: 132.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.