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CHEMBRIDGE-ZINC01782920

 MMsINC code: MMs00697420
Type: Neutral
Formula: C27H20N2OS
SMILES:   s1c2c(nc1-c1cc(NC(=O)C(c3ccccc3)c3ccccc3)ccc1)cccc2
InChI:   InChI=1/C27H20N2OS/c30-26(25(19-10-3-1-4-11-19)20-12-5-2-6-13-20)28-22-15-9-14-21(18-22)27-29-23-16-7-8-17-24(23)31-27/h1-18,25H,(H,28,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.536 g/mol  logS: -8.42957  SlogP: 6.7339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130709  Sterimol/B1: 2.54686  Sterimol/B2: 3.00603  Sterimol/B3: 6.9362
  Sterimol/B4: 10.1768  Sterimol/L: 17.9298 
 
 Surface and Volume Properties
  Accessible surface: 715.126  Positive charged surface: 376.518  Negative charged surface: 338.608  Volume: 407.875
  Hydrophobic surface: 665.906  Hydrophilic surface: 49.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.