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ASINEX-ZINC00778595

 MMsINC code: MMs00158191
Type: Neutral
Formula: C27H25N3O4S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccc(cc1)Cc1ccncc1)c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C27H25N3O4S/c1-34-25-13-11-24(12-14-25)30(35(32,33)26-5-3-2-4-6-26)20-27(31)29-23-9-7-21(8-10-23)19-22-15-17-28-18-16-22/h2-18H,19-20H2,1H3,(H,29,31)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.58 g/mol  logS: -6.02735  SlogP: 4.51497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066761  Sterimol/B1: 2.38569  Sterimol/B2: 3.60047  Sterimol/B3: 4.90507
  Sterimol/B4: 12.373  Sterimol/L: 19.6845 
 
 Surface and Volume Properties
  Accessible surface: 778.82  Positive charged surface: 503.262  Negative charged surface: 275.557  Volume: 455.375
  Hydrophobic surface: 675.042  Hydrophilic surface: 103.778
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.