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PUBCHEM-ZINC01085650

 MMsINC code: MMs02766829
Type: Neutral
Formula: C25H26N4O2S
SMILES:   S=C(Nc1ccccc1)N\N=C\c1cc(COc2ccc(NC(=O)C)cc2)c(cc1)CC
InChI:   InChI=1/C25H26N4O2S/c1-3-20-10-9-19(16-26-29-25(32)28-22-7-5-4-6-8-22)15-21(20)17-31-24-13-11-23(12-14-24)27-18(2)30/h4-16H,3,17H2,1-2H3,(H,27,30)(H2,28,29,32)/b26-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.575 g/mol  logS: -7.48727  SlogP: 5.37327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011474  Sterimol/B1: 2.17604  Sterimol/B2: 2.39903  Sterimol/B3: 3.67215
  Sterimol/B4: 10.1677  Sterimol/L: 24.9878 
 
 Surface and Volume Properties
  Accessible surface: 795.604  Positive charged surface: 456.697  Negative charged surface: 338.907  Volume: 434.375
  Hydrophobic surface: 595.05  Hydrophilic surface: 200.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.