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ASINEX-ZINC04888745

 MMsINC code: MMs00395207
Type: Neutral
Formula: C21H25N3O4S
SMILES:   S(=O)(=O)(N1CCC(NC(=O)c2ccccc2C)CC1)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C21H25N3O4S/c1-15-5-3-4-6-20(15)21(26)23-18-11-13-24(14-12-18)29(27,28)19-9-7-17(8-10-19)22-16(2)25/h3-10,18H,11-14H2,1-2H3,(H,22,25)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.514 g/mol  logS: -4.47466  SlogP: 2.53652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931149  Sterimol/B1: 2.21372  Sterimol/B2: 5.41059  Sterimol/B3: 5.84945
  Sterimol/B4: 5.89085  Sterimol/L: 17.9177 
 
 Surface and Volume Properties
  Accessible surface: 675.813  Positive charged surface: 411.156  Negative charged surface: 264.658  Volume: 383.5
  Hydrophobic surface: 541.984  Hydrophilic surface: 133.829
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.