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PUBCHEM-ZINC00900927

 MMsINC code: MMs02742237
Type: Neutral
Formula: C25H29N3O5S
SMILES:   S(=O)(=O)(NC1CCCC1)c1ccc(NC(=O)C2=Cc3c(OC2=O)cc(N(CC)CC)cc3)
cc1
InChI:   InChI=1/C25H29N3O5S/c1-3-28(4-2)20-12-9-17-15-22(25(30)33-23(17)16-20)24(29)26-18-10-13-21(14-11-18)34(31,32)27-19-7-5-6-8-19/h9-16,19,27H,3-8H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.589 g/mol  logS: -6.15275  SlogP: 3.6948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256657  Sterimol/B1: 2.6788  Sterimol/B2: 4.02826  Sterimol/B3: 5.62939
  Sterimol/B4: 5.9829  Sterimol/L: 23.7373 
 
 Surface and Volume Properties
  Accessible surface: 774.704  Positive charged surface: 480.084  Negative charged surface: 294.62  Volume: 446.875
  Hydrophobic surface: 555.083  Hydrophilic surface: 219.621
 
 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.