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NCID-ZINC01632432

 MMsINC code: MMs02276967
Type: Neutral
Formula: C8H8N4O2S
SMILES:   S(C)C=1NC(=O)C=2N=C(C)C(=O)NC=2N=1
InChI:   InChI=1/C8H8N4O2S/c1-3-6(13)10-5-4(9-3)7(14)12-8(11-5)15-2/h1-2H3,(H2,10,11,12,13,14)

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Potential Energy
Epot(MMFF94)=29.6897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.244 g/mol  logS: -2.88964  SlogP: -0.405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160191  Sterimol/B1: 2.37533  Sterimol/B2: 2.51203  Sterimol/B3: 4.09015
  Sterimol/B4: 5.09225  Sterimol/L: 12.7335 
 
 Surface and Volume Properties
  Accessible surface: 400.183  Positive charged surface: 227.576  Negative charged surface: 172.607  Volume: 184.875
  Hydrophobic surface: 167.772  Hydrophilic surface: 232.411
 
 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.