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ASINEX-ZINC04859244

MMsINC code: MMs00386548

Type: Neutral
Formula: C18H19N5O3S2
SMILES:   s1ccnc1NC(=O)CSc1nc2c(n1CC(=O)N1CCOCC1)cccc2
InChI:   InChI=1/C18H19N5O3S2/c24-15(21-17-19-5-10-27-17)12-28-18-20-13-3-1-2-4-14(13)23(18)11-16(25)22-6-8-26-9-7-22/h1-5,10H,6-9,11-12H2,(H,19,21,24)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=76.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.514 g/mol  logS: -5.14759  SlogP: 2.3488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531144  Sterimol/B1: 2.51685  Sterimol/B2: 3.51853  Sterimol/B3: 3.79854
  Sterimol/B4: 11.5501  Sterimol/L: 16.9669 
 
 Surface and Volume Properties
  Accessible surface: 677.962  Positive charged surface: 445.805  Negative charged surface: 232.157  Volume: 365
  Hydrophobic surface: 519.053  Hydrophilic surface: 158.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.