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ASINEX-ZINC04806407

 MMsINC code: MMs00371873
Type: Neutral
Formula: C23H29N3O3S
SMILES:   s1ccc(C)c1\C=C(\NC(=O)c1ccc(cc1)C)/C(=O)NCCCN1CCOCC1
InChI:   InChI=1/C23H29N3O3S/c1-17-4-6-19(7-5-17)22(27)25-20(16-21-18(2)8-15-30-21)23(28)24-9-3-10-26-11-13-29-14-12-26/h4-8,15-16H,3,9-14H2,1-2H3,(H,24,28)(H,25,27)/b20-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.569 g/mol  logS: -4.87505  SlogP: 2.97434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288541  Sterimol/B1: 2.52514  Sterimol/B2: 3.0595  Sterimol/B3: 3.71893
  Sterimol/B4: 10.1603  Sterimol/L: 21.3076 
 
 Surface and Volume Properties
  Accessible surface: 753.475  Positive charged surface: 504.783  Negative charged surface: 248.693  Volume: 415.375
  Hydrophobic surface: 672.365  Hydrophilic surface: 81.11
 
 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


MMs00371874
ASINEX-ZINC04806407