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ASINEX-ZINC00914946

 MMsINC code: MMs00217834
Type: Neutral
Formula: C28H28N2O6S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(C)c(cc2NC1=O)C)Cc1ccc(OC)cc1)c1ccccc1C
(OC)=O
InChI:   InChI=1/C28H28N2O6S/c1-18-13-21-15-22(27(31)29-25(21)14-19(18)2)17-30(16-20-9-11-23(35-3)12-10-20)37(33,34)26-8-6-5-7-24(26)28(32)36-4/h5-15H,16-17H2,1-4H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.606 g/mol  logS: -7.08053  SlogP: 4.59164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834623  Sterimol/B1: 2.4405  Sterimol/B2: 4.7386  Sterimol/B3: 5.62068
  Sterimol/B4: 9.69496  Sterimol/L: 19.2956 
 
 Surface and Volume Properties
  Accessible surface: 765.039  Positive charged surface: 511.417  Negative charged surface: 253.623  Volume: 477.5
  Hydrophobic surface: 641.063  Hydrophilic surface: 123.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.