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PUBCHEM-ZINC00885238

 MMsINC code: MMs02741250
Type: Neutral
Formula: C26H29N3O4S
SMILES:   S=C(Nc1ccccc1C(OC)=O)N(CC1=Cc2c(NC1=O)c(ccc2C)C)CC1OCCC1
InChI:   InChI=1/C26H29N3O4S/c1-16-10-11-17(2)23-21(16)13-18(24(30)28-23)14-29(15-19-7-6-12-33-19)26(34)27-22-9-5-4-8-20(22)25(31)32-3/h4-5,8-11,13,19H,6-7,12,14-15H2,1-3H3,(H,27,34)(H,28,30)/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.601 g/mol  logS: -7.12116  SlogP: 4.30354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279613  Sterimol/B1: 2.58938  Sterimol/B2: 4.12705  Sterimol/B3: 8.43337
  Sterimol/B4: 9.67086  Sterimol/L: 14.6469 
 
 Surface and Volume Properties
  Accessible surface: 761.682  Positive charged surface: 525.801  Negative charged surface: 235.881  Volume: 455
  Hydrophobic surface: 651.752  Hydrophilic surface: 109.93
 
 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.