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ASINEX-ZINC00920339

 MMsINC code: MMs00220744
Type: Neutral
Formula: C27H25N3O3S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccc(cc1)Cc1ccncc1)c1cc(ccc1)C)c1ccccc1
InChI:   InChI=1/C27H25N3O3S/c1-21-6-5-7-25(18-21)30(34(32,33)26-8-3-2-4-9-26)20-27(31)29-24-12-10-22(11-13-24)19-23-14-16-28-17-15-23/h2-18H,19-20H2,1H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.581 g/mol  logS: -6.45089  SlogP: 4.81479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621909  Sterimol/B1: 2.23416  Sterimol/B2: 3.74679  Sterimol/B3: 4.71703
  Sterimol/B4: 11.2752  Sterimol/L: 19.5471 
 
 Surface and Volume Properties
  Accessible surface: 763.161  Positive charged surface: 451.519  Negative charged surface: 311.642  Volume: 443.25
  Hydrophobic surface: 666.48  Hydrophilic surface: 96.681
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.