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ASINEX-ZINC00804305

 MMsINC code: MMs00171774
Type: Neutral
Formula: C25H23N3O2S
SMILES:   s1cccc1-c1nc(on1)C1CCN(CC1)C(=O)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H23N3O2S/c29-25(22(18-8-3-1-4-9-18)19-10-5-2-6-11-19)28-15-13-20(14-16-28)24-26-23(27-30-24)21-12-7-17-31-21/h1-12,17,20,22H,13-16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.544 g/mol  logS: -6.80666  SlogP: 5.3362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737151  Sterimol/B1: 2.15346  Sterimol/B2: 3.52956  Sterimol/B3: 4.59352
  Sterimol/B4: 8.88323  Sterimol/L: 20.6506 
 
 Surface and Volume Properties
  Accessible surface: 708.264  Positive charged surface: 387.203  Negative charged surface: 321.061  Volume: 407.25
  Hydrophobic surface: 640.658  Hydrophilic surface: 67.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.