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IBS-ZINC05207292

 MMsINC code: MMs01930414
Type: Neutral
Formula: C19H17N3OS
SMILES:   S(C)c1ccc(cc1)C1CC(=O)Nc2[nH]nc(c12)-c1ccccc1
InChI:   InChI=1/C19H17N3OS/c1-24-14-9-7-12(8-10-14)15-11-16(23)20-19-17(15)18(21-22-19)13-5-3-2-4-6-13/h2-10,15H,11H2,1H3,(H2,20,21,22,23)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.431 g/mol  logS: -5.4591  SlogP: 4.2727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24292  Sterimol/B1: 1.969  Sterimol/B2: 2.4085  Sterimol/B3: 5.8708
  Sterimol/B4: 6.52466  Sterimol/L: 13.5514 
 
 Surface and Volume Properties
  Accessible surface: 517.157  Positive charged surface: 301.722  Negative charged surface: 215.435  Volume: 312
  Hydrophobic surface: 344.19  Hydrophilic surface: 172.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.