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ASINEX-ZINC04861376

 MMsINC code: MMs00388059
Type: Neutral
Formula: C21H27N3O4S
SMILES:   s1cccc1C(=O)NCC(=O)N(CC(=O)NC(C)(C)C)c1cc(OCC)ccc1
InChI:   InChI=1/C21H27N3O4S/c1-5-28-16-9-6-8-15(12-16)24(14-18(25)23-21(2,3)4)19(26)13-22-20(27)17-10-7-11-29-17/h6-12H,5,13-14H2,1-4H3,(H,22,27)(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.53 g/mol  logS: -4.75991  SlogP: 2.8245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854549  Sterimol/B1: 2.1848  Sterimol/B2: 3.91077  Sterimol/B3: 5.9432
  Sterimol/B4: 10.7671  Sterimol/L: 19.5474 
 
 Surface and Volume Properties
  Accessible surface: 735.168  Positive charged surface: 439.987  Negative charged surface: 295.181  Volume: 401.75
  Hydrophobic surface: 550.869  Hydrophilic surface: 184.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.