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ASINEX-ZINC01346454

 MMsINC code: MMs00241885
Type: Neutral
Formula: C19H18N6OS2
SMILES:   s1cc(nc1NC(=O)CSc1ncnc2n(ncc12)-c1cc(C)c(cc1)C)C
InChI:   InChI=1/C19H18N6OS2/c1-11-4-5-14(6-12(11)2)25-17-15(7-22-25)18(21-10-20-17)27-9-16(26)24-19-23-13(3)8-28-19/h4-8,10H,9H2,1-3H3,(H,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.526 g/mol  logS: -7.11452  SlogP: 3.92806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00829616  Sterimol/B1: 2.70137  Sterimol/B2: 3.35286  Sterimol/B3: 3.52078
  Sterimol/B4: 5.21783  Sterimol/L: 23.2795 
 
 Surface and Volume Properties
  Accessible surface: 692.791  Positive charged surface: 420.949  Negative charged surface: 265.303  Volume: 368.125
  Hydrophobic surface: 525.403  Hydrophilic surface: 167.388
 
 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.