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PUBCHEM-ZINC04531770

 MMsINC code: MMs03130003
Type: Neutral
Formula: C3H6N4S2
SMILES:   s1c(S(N)=[NH])cnc1N
InChI:   InChI=1/C3H6N4S2/c4-3-7-1-2(8-3)9(5)6/h1H,(H2,4,7)(H3,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.1183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.241 g/mol  logS: -1.97564  SlogP: -0.2259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106332  Sterimol/B1: 2.097  Sterimol/B2: 2.42043  Sterimol/B3: 3.92347
  Sterimol/B4: 4.49411  Sterimol/L: 10.3338 
 
 Surface and Volume Properties
  Accessible surface: 316.254  Positive charged surface: 214.345  Negative charged surface: 101.909  Volume: 128.125
  Hydrophobic surface: 81.7213  Hydrophilic surface: 234.5327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.