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IBS-ZINC02051503

MMsINC code: MMs01781095

Type: Neutral
Formula: C26H27N3OS
SMILES:   S(CCN1CCCCC1)c1nc(cc(-c2ccc(OC)cc2)c1C#N)-c1ccccc1
InChI:   InChI=1/C26H27N3OS/c1-30-22-12-10-20(11-13-22)23-18-25(21-8-4-2-5-9-21)28-26(24(23)19-27)31-17-16-29-14-6-3-7-15-29/h2,4-5,8-13,18H,3,6-7,14-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=97.1026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.588 g/mol  logS: -7.33431  SlogP: 5.87388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260935  Sterimol/B1: 2.7913  Sterimol/B2: 3.53887  Sterimol/B3: 3.81008
  Sterimol/B4: 9.81967  Sterimol/L: 21.1001 
 
 Surface and Volume Properties
  Accessible surface: 735.968  Positive charged surface: 478.566  Negative charged surface: 249.224  Volume: 431.125
  Hydrophobic surface: 625.617  Hydrophilic surface: 110.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs01781096
IBS-ZINC02051503