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ASINEX-ZINC04736157

 MMsINC code: MMs00367876
Type: Neutral
Formula: C15H16N6OS2
SMILES:   s1cc(nc1NC(=O)C(Sc1nnc(n1C)-c1ccncc1)C)C
InChI:   InChI=1/C15H16N6OS2/c1-9-8-23-14(17-9)18-13(22)10(2)24-15-20-19-12(21(15)3)11-4-6-16-7-5-11/h4-8,10H,1-3H3,(H,17,18,22)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.466 g/mol  logS: -5.03645  SlogP: 3.12052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02094  Sterimol/B1: 2.55691  Sterimol/B2: 3.3574  Sterimol/B3: 4.59385
  Sterimol/B4: 4.75786  Sterimol/L: 20.4015 
 
 Surface and Volume Properties
  Accessible surface: 600.12  Positive charged surface: 376.003  Negative charged surface: 224.117  Volume: 320.25
  Hydrophobic surface: 440.509  Hydrophilic surface: 159.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.