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ASINEX-ZINC00933303

 MMsINC code: MMs00225804
Type: Neutral
Formula: C23H25N3O5S2
SMILES:   S(=O)(=O)(NC1CC1)c1ccc(S(=O)(=O)N(Cc2ccc(OC)cc2)Cc2ncccc2)cc
1
InChI:   InChI=1/C23H25N3O5S2/c1-31-21-9-5-18(6-10-21)16-26(17-20-4-2-3-15-24-20)33(29,30)23-13-11-22(12-14-23)32(27,28)25-19-7-8-19/h2-6,9-15,19,25H,7-8,16-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.601 g/mol  logS: -4.16976  SlogP: 3.4548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977545  Sterimol/B1: 2.33632  Sterimol/B2: 3.66203  Sterimol/B3: 5.21261
  Sterimol/B4: 12.0015  Sterimol/L: 18.4681 
 
 Surface and Volume Properties
  Accessible surface: 729.002  Positive charged surface: 443.729  Negative charged surface: 285.273  Volume: 434
  Hydrophobic surface: 531.478  Hydrophilic surface: 197.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules: no related molecules available.