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PUBCHEM-ZINC01354405

 MMsINC code: MMs02798879
Type: Neutral
Formula: C25H21N3OS
SMILES:   s1cc(nc1Nc1ccccc1)-c1cc2CCN(c2cc1)C(=O)c1ccccc1C
InChI:   InChI=1/C25H21N3OS/c1-17-7-5-6-10-21(17)24(29)28-14-13-19-15-18(11-12-23(19)28)22-16-30-25(27-22)26-20-8-3-2-4-9-20/h2-12,15-16H,13-14H2,1H3,(H,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.529 g/mol  logS: -7.39354  SlogP: 6.06499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015557  Sterimol/B1: 2.245  Sterimol/B2: 2.28201  Sterimol/B3: 3.92925
  Sterimol/B4: 6.63141  Sterimol/L: 22.6972 
 
 Surface and Volume Properties
  Accessible surface: 694.499  Positive charged surface: 391.233  Negative charged surface: 303.267  Volume: 395.875
  Hydrophobic surface: 636.42  Hydrophilic surface: 58.079
 
 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.