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NCID-ZINC04768998

 MMsINC code: MMs02401721
Type: Neutral
Formula: C22H24N2O5S
SMILES:   S1CC(NC1C(NC(=O)C(c1ccccc1)c1ccccc1)C(OCC)=O)C(O)=O
InChI:   InChI=1/C22H24N2O5S/c1-2-29-22(28)18(20-23-16(13-30-20)21(26)27)24-19(25)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16-18,20,23H,2,13H2,1H3,(H,24,25)(H,26,27)/t16-,18-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.509 g/mol  logS: -4.75455  SlogP: 1.9821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276782  Sterimol/B1: 2.55192  Sterimol/B2: 3.91513  Sterimol/B3: 7.31018
  Sterimol/B4: 11.1169  Sterimol/L: 14.8398 
 
 Surface and Volume Properties
  Accessible surface: 704.932  Positive charged surface: 431.886  Negative charged surface: 273.046  Volume: 397
  Hydrophobic surface: 507.293  Hydrophilic surface: 197.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02401722
NCID-ZINC04768998