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NCID-ZINC01603766

 MMsINC code: MMs02256402
Type: Neutral
Formula: C6H6N4S2
SMILES:   S=C1NC(=S)Nc2n(ncc12)C
InChI:   InChI=1/C6H6N4S2/c1-10-4-3(2-7-10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)

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Potential Energy
Epot(MMFF94)=15.3532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.274 g/mol  logS: -3.04913  SlogP: 0.7548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196698  Sterimol/B1: 2.33308  Sterimol/B2: 2.51297  Sterimol/B3: 4.86942
  Sterimol/B4: 5.18877  Sterimol/L: 10.4271 
 
 Surface and Volume Properties
  Accessible surface: 361.744  Positive charged surface: 178.108  Negative charged surface: 183.636  Volume: 161.25
  Hydrophobic surface: 142.686  Hydrophilic surface: 219.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.