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ASINEX-ZINC01329707

 MMsINC code: MMs00236795
Type: Neutral
Formula: C20H20N6OS2
SMILES:   s1c(nnc1NC(=O)CSc1ncc(cc1)-c1[nH]c2cc(C)c(cc2n1)C)CC
InChI:   InChI=1/C20H20N6OS2/c1-4-17-25-26-20(29-17)24-16(27)10-28-18-6-5-13(9-21-18)19-22-14-7-11(2)12(3)8-15(14)23-19/h5-9H,4,10H2,1-3H3,(H,22,23)(H,24,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.553 g/mol  logS: -7.6413  SlogP: 4.38641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00594872  Sterimol/B1: 2.05142  Sterimol/B2: 3.58327  Sterimol/B3: 3.71445
  Sterimol/B4: 6.21901  Sterimol/L: 25.1713 
 
 Surface and Volume Properties
  Accessible surface: 734.308  Positive charged surface: 438.643  Negative charged surface: 295.665  Volume: 382.75
  Hydrophobic surface: 537.019  Hydrophilic surface: 197.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.