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PUBCHEM-ZINC02868950

 MMsINC code: MMs02947854
Type: Neutral
Formula: C26H22N2O3S
SMILES:   s1c(c(nc1NC(=O)CCC(=O)c1ccccc1)-c1ccc(OC)cc1)-c1ccccc1
InChI:   InChI=1/C26H22N2O3S/c1-31-21-14-12-19(13-15-21)24-25(20-10-6-3-7-11-20)32-26(28-24)27-23(30)17-16-22(29)18-8-4-2-5-9-18/h2-15H,16-17H2,1H3,(H,27,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.539 g/mol  logS: -7.76217  SlogP: 6.0873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170093  Sterimol/B1: 2.5239  Sterimol/B2: 3.19238  Sterimol/B3: 4.19254
  Sterimol/B4: 8.17346  Sterimol/L: 23.1296 
 
 Surface and Volume Properties
  Accessible surface: 740.001  Positive charged surface: 450.93  Negative charged surface: 289.071  Volume: 421.375
  Hydrophobic surface: 628.738  Hydrophilic surface: 111.263
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.