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PUBCHEM-ZINC05731239

 MMsINC code: MMs03363220
Type: Neutral
Formula: C8H4N4O2S
SMILES:   S1NC=2C3=NC(=O)C(=O)N=C3C=CC=2N1
InChI:   InChI=1/C8H4N4O2S/c13-7-8(14)10-5-3(9-7)1-2-4-6(5)12-15-11-4/h1-2,11-12H

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Potential Energy
Epot(MMFF94)=99.6226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.212 g/mol  logS: -3.19312  SlogP: -0.5274  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.80658e-07  Sterimol/B1: 2.18475  Sterimol/B2: 2.18525  Sterimol/B3: 2.92548
  Sterimol/B4: 5.85366  Sterimol/L: 11.287 
 
 Surface and Volume Properties
  Accessible surface: 356.776  Positive charged surface: 216.276  Negative charged surface: 140.5  Volume: 169.875
  Hydrophobic surface: 153.085  Hydrophilic surface: 203.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.