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PUBCHEM-ZINC00334094

 MMsINC code: MMs02657256
Type: Neutral
Formula: C5H6N2S2
SMILES:   s1ccc(C(=S)N)c1N
InChI:   InChI=1/C5H6N2S2/c6-4(8)3-1-2-9-5(3)7/h1-2H,7H2,(H2,6,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.9202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.249 g/mol  logS: -2.37628  SlogP: 0.9645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119185  Sterimol/B1: 2.2816  Sterimol/B2: 2.49351  Sterimol/B3: 2.9321
  Sterimol/B4: 6.18127  Sterimol/L: 9.26705 
 
 Surface and Volume Properties
  Accessible surface: 306.887  Positive charged surface: 139.183  Negative charged surface: 167.704  Volume: 134.375
  Hydrophobic surface: 139.448  Hydrophilic surface: 167.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.