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ASINEX-ZINC04957288

 MMsINC code: MMs00413235
Type: Neutral
Formula: C21H23N3O2S
SMILES:   S1\C(=N/c2ccc(cc2)CC)\N(C)C(=O)C1CC(=O)NCc1ccccc1
InChI:   InChI=1/C21H23N3O2S/c1-3-15-9-11-17(12-10-15)23-21-24(2)20(26)18(27-21)13-19(25)22-14-16-7-5-4-6-8-16/h4-12,18H,3,13-14H2,1-2H3,(H,22,25)/b23-21-/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.5 g/mol  logS: -5.97127  SlogP: 3.78317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423273  Sterimol/B1: 2.47946  Sterimol/B2: 2.83822  Sterimol/B3: 4.2268
  Sterimol/B4: 10.6728  Sterimol/L: 18.3849 
 
 Surface and Volume Properties
  Accessible surface: 688.357  Positive charged surface: 443.508  Negative charged surface: 244.85  Volume: 370
  Hydrophobic surface: 554.978  Hydrophilic surface: 133.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.