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PUBCHEM-ZINC06443466

 MMsINC code: MMs03733874
Type: Neutral
Formula: C25H27N3O4S
SMILES:   S=C(Nc1ccccc1C(OC)=O)N(CC1=Cc2c(NC1=O)c(ccc2)C)CC1OCCC1
InChI:   InChI=1/C25H27N3O4S/c1-16-7-5-8-17-13-18(23(29)27-22(16)17)14-28(15-19-9-6-12-32-19)25(33)26-21-11-4-3-10-20(21)24(30)31-2/h3-5,7-8,10-11,13,19H,6,9,12,14-15H2,1-2H3,(H,26,33)(H,27,29)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=138.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.574 g/mol  logS: -6.64724  SlogP: 3.99512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259811  Sterimol/B1: 4.33983  Sterimol/B2: 5.90793  Sterimol/B3: 6.53902
  Sterimol/B4: 7.47073  Sterimol/L: 15.0399 
 
 Surface and Volume Properties
  Accessible surface: 745.892  Positive charged surface: 507.675  Negative charged surface: 238.217  Volume: 438.75
  Hydrophobic surface: 629.168  Hydrophilic surface: 116.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.