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CHEMBRIDGE-ZINC01912022

 MMsINC code: MMs00699947
Type: Neutral
Formula: C25H25N3O3S
SMILES:   s1cc(c2c1N=CN(CC(=O)Nc1ccccc1CC)C2=O)-c1ccc(OCCC)cc1
InChI:   InChI=1/C25H25N3O3S/c1-3-13-31-19-11-9-18(10-12-19)20-15-32-24-23(20)25(30)28(16-26-24)14-22(29)27-21-8-6-5-7-17(21)4-2/h5-12,15-16H,3-4,13-14H2,1-2H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.559 g/mol  logS: -7.62461  SlogP: 5.52057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909897  Sterimol/B1: 2.28465  Sterimol/B2: 4.44815  Sterimol/B3: 5.00312
  Sterimol/B4: 12.8078  Sterimol/L: 17.0304 
 
 Surface and Volume Properties
  Accessible surface: 757.639  Positive charged surface: 457.769  Negative charged surface: 299.87  Volume: 425.375
  Hydrophobic surface: 625.432  Hydrophilic surface: 132.207
 
 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.