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NCID-ZINC05758596

 MMsINC code: MMs02494842
Type: Neutral
Formula: C6H8N4O2S
SMILES:   S(CC1=CNC(=O)NC1=O)C(N)=N
InChI:   InChI=1/C6H8N4O2S/c7-5(8)13-2-3-1-9-6(12)10-4(3)11/h1H,2H2,(H3,7,8)(H2,9,10,11,12)

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Potential Energy
Epot(MMFF94)=-42.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.222 g/mol  logS: -1.9498  SlogP: -0.66363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668404  Sterimol/B1: 1.68088  Sterimol/B2: 2.9517  Sterimol/B3: 4.37719
  Sterimol/B4: 4.54171  Sterimol/L: 12.9452 
 
 Surface and Volume Properties
  Accessible surface: 367.691  Positive charged surface: 216.471  Negative charged surface: 151.22  Volume: 162.25
  Hydrophobic surface: 62.7467  Hydrophilic surface: 304.9443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.