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NCID-ZINC01603865

 MMsINC code: MMs02256455
Type: Neutral
Formula: C6H4N4O3S
SMILES:   S=C1NC(=O)C=2NC(=O)NC(=O)C=2N1
InChI:   InChI=1/C6H4N4O3S/c11-3-2-1(7-5(13)9-3)4(12)10-6(14)8-2/h(H2,7,9,11,13)(H2,8,10,12,14)

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Potential Energy
Epot(MMFF94)=-25.0793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.189 g/mol  logS: -2.5623  SlogP: -1.9583  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.34016e-07  Sterimol/B1: 2.33242  Sterimol/B2: 2.33358  Sterimol/B3: 3.72278
  Sterimol/B4: 5.08839  Sterimol/L: 11.4427 
 
 Surface and Volume Properties
  Accessible surface: 339.541  Positive charged surface: 159.072  Negative charged surface: 180.468  Volume: 152.625
  Hydrophobic surface: 15.6496  Hydrophilic surface: 323.8914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.