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CHEMBRIDGE-ZINC01200238

 MMsINC code: MMs00686411
Type: Neutral
Formula: C25H29N3O5S
SMILES:   s1c(C(=O)N(CC)CC)c(C)c(C(OC(C)C)=O)c1NC(=O)c1c(noc1C)-c1cccc
c1
InChI:   InChI=1/C25H29N3O5S/c1-7-28(8-2)24(30)21-15(5)18(25(31)32-14(3)4)23(34-21)26-22(29)19-16(6)33-27-20(19)17-12-10-9-11-13-17/h9-14H,7-8H2,1-6H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.589 g/mol  logS: -6.7189  SlogP: 5.31944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276575  Sterimol/B1: 4.19631  Sterimol/B2: 4.86763  Sterimol/B3: 7.06271
  Sterimol/B4: 10.2671  Sterimol/L: 16.0039 
 
 Surface and Volume Properties
  Accessible surface: 776.79  Positive charged surface: 451.938  Negative charged surface: 324.851  Volume: 455.125
  Hydrophobic surface: 602.071  Hydrophilic surface: 174.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.