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PUBCHEM-ZINC01088514

 MMsINC code: MMs02767293
Type: Neutral
Formula: C26H27N5O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1nc(Nc2ccc(OC)cc2OC)c2c(n1)cccc2)c1cccc
c1
InChI:   InChI=1/C26H27N5O4S/c1-34-19-12-13-23(24(18-19)35-2)27-25-21-10-6-7-11-22(21)28-26(29-25)30-14-16-31(17-15-30)36(32,33)20-8-4-3-5-9-20/h3-13,18H,14-17H2,1-2H3,(H,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.599 g/mol  logS: -6.55265  SlogP: 3.9015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500994  Sterimol/B1: 2.51175  Sterimol/B2: 2.57083  Sterimol/B3: 5.7018
  Sterimol/B4: 13.3913  Sterimol/L: 18.9963 
 
 Surface and Volume Properties
  Accessible surface: 784.352  Positive charged surface: 525.225  Negative charged surface: 254.828  Volume: 461
  Hydrophobic surface: 672.793  Hydrophilic surface: 111.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.