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NCID-ZINC01652539

 MMsINC code: MMs02291740
Type: Neutral
Formula: C7H7N5S2
SMILES:   S=C1N=C(NC(=S)N)c2cc[nH]c2N1
InChI:   InChI=1/C7H7N5S2/c8-6(13)10-5-3-1-2-9-4(3)11-7(14)12-5/h1-2H,(H5,8,9,10,11,12,13,14)

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Potential Energy
Epot(MMFF94)=36.7552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.3 g/mol  logS: -3.41002  SlogP: 0.3049  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.03543e-07  Sterimol/B1: 2.33279  Sterimol/B2: 2.33466  Sterimol/B3: 2.36558
  Sterimol/B4: 8.13219  Sterimol/L: 11.3775 
 
 Surface and Volume Properties
  Accessible surface: 389.183  Positive charged surface: 184.22  Negative charged surface: 204.963  Volume: 184.375
  Hydrophobic surface: 81.4634  Hydrophilic surface: 307.7196
 
 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.