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ASINEX-ZINC04230917

 MMsINC code: MMs00320433
Type: Neutral
Formula: C17H15N7OS2
SMILES:   s1c(nnc1NC(=O)CSc1ncnc2n(ncc12)-c1ccccc1C)C
InChI:   InChI=1/C17H15N7OS2/c1-10-5-3-4-6-13(10)24-15-12(7-20-24)16(19-9-18-15)26-8-14(25)21-17-23-22-11(2)27-17/h3-7,9H,8H2,1-2H3,(H,21,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.487 g/mol  logS: -6.47289  SlogP: 3.01464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132071  Sterimol/B1: 2.19352  Sterimol/B2: 2.25523  Sterimol/B3: 3.72023
  Sterimol/B4: 6.84749  Sterimol/L: 22.3023 
 
 Surface and Volume Properties
  Accessible surface: 652.644  Positive charged surface: 376.52  Negative charged surface: 270.758  Volume: 346.875
  Hydrophobic surface: 466.386  Hydrophilic surface: 186.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.