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IBS-ZINC05207243

 MMsINC code: MMs01930384
Type: Neutral
Formula: C13H14N8OS
SMILES:   S(CC(=O)Nc1ncccc1)c1nnc(n1N)-c1[nH]nc(c1)C
InChI:   InChI=1/C13H14N8OS/c1-8-6-9(18-17-8)12-19-20-13(21(12)14)23-7-11(22)16-10-4-2-3-5-15-10/h2-6H,7,14H2,1H3,(H,17,18)(H,15,16,22)

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Potential Energy
Epot(MMFF94)=63.3097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.376 g/mol  logS: -4.03989  SlogP: 0.81622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0047356  Sterimol/B1: 2.46937  Sterimol/B2: 2.52629  Sterimol/B3: 2.89954
  Sterimol/B4: 5.31892  Sterimol/L: 20.8716 
 
 Surface and Volume Properties
  Accessible surface: 583.248  Positive charged surface: 358.888  Negative charged surface: 224.36  Volume: 289.625
  Hydrophobic surface: 346.68  Hydrophilic surface: 236.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.