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IBS-ZINC02403223

 MMsINC code: MMs01852639
Type: Neutral
Formula: C23H21N3OS
SMILES:   s1c2n(nc(c2cc1C(=O)NC1CCCc2c1cccc2)C)-c1ccccc1
InChI:   InChI=1/C23H21N3OS/c1-15-19-14-21(28-23(19)26(25-15)17-10-3-2-4-11-17)22(27)24-20-13-7-9-16-8-5-6-12-18(16)20/h2-6,8,10-12,14,20H,7,9,13H2,1H3,(H,24,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.507 g/mol  logS: -7.08492  SlogP: 5.29829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878821  Sterimol/B1: 1.969  Sterimol/B2: 3.84436  Sterimol/B3: 5.36193
  Sterimol/B4: 9.62297  Sterimol/L: 17.5798 
 
 Surface and Volume Properties
  Accessible surface: 656.282  Positive charged surface: 359.08  Negative charged surface: 291.525  Volume: 369.75
  Hydrophobic surface: 613.094  Hydrophilic surface: 43.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.