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ASINEX-ZINC04875758

 MMsINC code: MMs00392352
Type: Neutral
Formula: C22H27N3O3S
SMILES:   s1cccc1C(=O)NCC(=O)N(CC(=O)NC1CCCC1)c1ccc(cc1C)C
InChI:   InChI=1/C22H27N3O3S/c1-15-9-10-18(16(2)12-15)25(14-20(26)24-17-6-3-4-7-17)21(27)13-23-22(28)19-8-5-11-29-19/h5,8-12,17H,3-4,6-7,13-14H2,1-2H3,(H,23,28)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.542 g/mol  logS: -4.991  SlogP: 3.18674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102939  Sterimol/B1: 2.04393  Sterimol/B2: 2.85875  Sterimol/B3: 5.89284
  Sterimol/B4: 12.6363  Sterimol/L: 18.5222 
 
 Surface and Volume Properties
  Accessible surface: 726.051  Positive charged surface: 440.345  Negative charged surface: 285.705  Volume: 399.375
  Hydrophobic surface: 621.866  Hydrophilic surface: 104.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.