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ASINEX-ZINC04849425

 MMsINC code: MMs00379811
Type: Neutral
Formula: C18H19N3OS2
SMILES:   s1ccnc1NC(=O)CSc1nc2c(cc1CC)ccc(C)c2C
InChI:   InChI=1/C18H19N3OS2/c1-4-13-9-14-6-5-11(2)12(3)16(14)21-17(13)24-10-15(22)20-18-19-7-8-23-18/h5-9H,4,10H2,1-3H3,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.502 g/mol  logS: -6.08396  SlogP: 4.60131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193824  Sterimol/B1: 2.07888  Sterimol/B2: 2.52027  Sterimol/B3: 3.4674
  Sterimol/B4: 9.89012  Sterimol/L: 17.812 
 
 Surface and Volume Properties
  Accessible surface: 612.159  Positive charged surface: 363.187  Negative charged surface: 243.882  Volume: 330.875
  Hydrophobic surface: 477.237  Hydrophilic surface: 134.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.