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ASINEX-ZINC01329402

 MMsINC code: MMs00236646
Type: Neutral
Formula: C20H20N6OS2
SMILES:   s1c(nnc1NC(=O)CSc1ncccc1-c1[nH]c2cc(C)c(cc2n1)C)CC
InChI:   InChI=1/C20H20N6OS2/c1-4-17-25-26-20(29-17)24-16(27)10-28-19-13(6-5-7-21-19)18-22-14-8-11(2)12(3)9-15(14)23-18/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)=93.3967 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: 0.0107652  Sterimol/B1: 2.02234  Sterimol/B2: 3.47246  Sterimol/B3: 4.07163
  Sterimol/B4: 9.86127  Sterimol/L: 20.2604 
 
 Surface and Volume Properties
  Accessible surface: 711.296  Positive charged surface: 445.999  Negative charged surface: 265.298  Volume: 382
  Hydrophobic surface: 536.468  Hydrophilic surface: 174.828
 
 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.