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IBS-ZINC02051503

 MMsINC code: MMs01781096
Type: Ionized
Formula: C26H28N3OS+
SMILES:   S(CC[NH+]1CCCCC1)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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.596 g/mol  logS: -7.30992  SlogP: 4.45678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453731  Sterimol/B1: 3.17069  Sterimol/B2: 4.15757  Sterimol/B3: 4.29585
  Sterimol/B4: 9.32386  Sterimol/L: 21.4923 
 
 Surface and Volume Properties
  Accessible surface: 777.875  Positive charged surface: 524.918  Negative charged surface: 247.723  Volume: 438.5
  Hydrophobic surface: 644.571  Hydrophilic surface: 133.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01781095
IBS-ZINC02051503