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PUBCHEM-ZINC03546492

 MMsINC code: MMs03016453
Type: Neutral
Formula: C22H23N3O5S
SMILES:   S(=O)(=O)(N)c1ccc(NC(=O)C(OC(=O)c2ccc(-n3c(ccc3C)C)cc2)C)cc1
InChI:   InChI=1/C22H23N3O5S/c1-14-4-5-15(2)25(14)19-10-6-17(7-11-19)22(27)30-16(3)21(26)24-18-8-12-20(13-9-18)31(23,28)29/h4-13,16H,1-3H3,(H,24,26)(H2,23,28,29)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.508 g/mol  logS: -5.10473  SlogP: 2.92554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606851  Sterimol/B1: 2.23826  Sterimol/B2: 5.02107  Sterimol/B3: 5.67506
  Sterimol/B4: 7.12727  Sterimol/L: 21.5682 
 
 Surface and Volume Properties
  Accessible surface: 732.816  Positive charged surface: 407.453  Negative charged surface: 325.363  Volume: 398.75
  Hydrophobic surface: 507.031  Hydrophilic surface: 225.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03016454
PUBCHEM-ZINC03546492