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PUBCHEM-ZINC06546415

 MMsINC code: MMs03789686
Type: Neutral
Formula: C23H27N3O5S2
SMILES:   s1c2N=C(SCC(=O)N(CC(OCC)=O)c3ccccc3)N(CCOC)C(=O)c2c(C)c1C
InChI:   InChI=1/C23H27N3O5S2/c1-5-31-19(28)13-26(17-9-7-6-8-10-17)18(27)14-32-23-24-21-20(15(2)16(3)33-21)22(29)25(23)11-12-30-4/h6-10H,5,11-14H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.617 g/mol  logS: -6.34063  SlogP: 3.78414  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0632336  Sterimol/B1: 2.9751  Sterimol/B2: 4.61929  Sterimol/B3: 5.29477
  Sterimol/B4: 8.58794  Sterimol/L: 19.6378 
 
 Surface and Volume Properties
  Accessible surface: 791.051  Positive charged surface: 536.146  Negative charged surface: 254.905  Volume: 447.75
  Hydrophobic surface: 657.772  Hydrophilic surface: 133.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.