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NCID-ZINC01581339

 MMsINC code: MMs02238732
Type: Neutral
Formula: C6H6N4S2
SMILES:   S=C1NC(=S)Nc2ncn(c12)C
InChI:   InChI=1/C6H6N4S2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)

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Potential Energy
Epot(MMFF94)=-7.79648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.274 g/mol  logS: -3.37023  SlogP: 0.7548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178823  Sterimol/B1: 2.33702  Sterimol/B2: 2.51308  Sterimol/B3: 4.4028
  Sterimol/B4: 4.63314  Sterimol/L: 11.5736 
 
 Surface and Volume Properties
  Accessible surface: 351.835  Positive charged surface: 189.673  Negative charged surface: 162.161  Volume: 161.375
  Hydrophobic surface: 115.951  Hydrophilic surface: 235.884
 
 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


MMs02238733
NCID-ZINC01581339