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PUBCHEM-ZINC06016966

 MMsINC code: MMs03493026
Type: Neutral
Formula: C23H22N4O4S
SMILES:   S(=O)(=O)(N(C)c1ccc(OCC(=O)Nc2[nH]c3c(n2)cccc3)cc1)c1ccc(cc1
)C
InChI:   InChI=1/C23H22N4O4S/c1-16-7-13-19(14-8-16)32(29,30)27(2)17-9-11-18(12-10-17)31-15-22(28)26-23-24-20-5-3-4-6-21(20)25-23/h3-14H,15H2,1-2H3,(H2,24,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.519 g/mol  logS: -6.66447  SlogP: 3.71392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331387  Sterimol/B1: 2.28986  Sterimol/B2: 3.73812  Sterimol/B3: 4.00818
  Sterimol/B4: 8.71361  Sterimol/L: 22.9603 
 
 Surface and Volume Properties
  Accessible surface: 745.576  Positive charged surface: 439.121  Negative charged surface: 306.455  Volume: 407.625
  Hydrophobic surface: 581.764  Hydrophilic surface: 163.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.