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IBS-ZINC02408408

 MMsINC code: MMs01854357
Type: Neutral
Formula: C23H23N3OS
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1ccc(cc1)CCCC)C)-c1ccccc1
InChI:   InChI=1/C23H23N3OS/c1-3-4-8-17-11-13-18(14-12-17)24-22(27)21-15-20-16(2)25-26(23(20)28-21)19-9-6-5-7-10-19/h5-7,9-15H,3-4,8H2,1-2H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.523 g/mol  logS: -8.2596  SlogP: 5.99029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198605  Sterimol/B1: 2.4346  Sterimol/B2: 4.54035  Sterimol/B3: 5.53279
  Sterimol/B4: 5.89619  Sterimol/L: 22.3381 
 
 Surface and Volume Properties
  Accessible surface: 710.237  Positive charged surface: 403.464  Negative charged surface: 301.087  Volume: 384.75
  Hydrophobic surface: 630.923  Hydrophilic surface: 79.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.