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ASINEX-ZINC04853194

 MMsINC code: MMs00382820
Type: Neutral
Formula: C16H17N5O3S2
SMILES:   s1c(C(OCC)=O)c(nc1NC(=O)CSc1nc2cccnc2n1C)C
InChI:   InChI=1/C16H17N5O3S2/c1-4-24-14(23)12-9(2)18-15(26-12)20-11(22)8-25-16-19-10-6-5-7-17-13(10)21(16)3/h5-7H,4,8H2,1-3H3,(H,18,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.476 g/mol  logS: -5.9437  SlogP: 2.99992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00573972  Sterimol/B1: 1.969  Sterimol/B2: 2.50108  Sterimol/B3: 2.51841
  Sterimol/B4: 8.77118  Sterimol/L: 20.6893 
 
 Surface and Volume Properties
  Accessible surface: 672.875  Positive charged surface: 458.683  Negative charged surface: 214.192  Volume: 343
  Hydrophobic surface: 477.654  Hydrophilic surface: 195.221
 
 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.