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PUBCHEM-ZINC01997954

 MMsINC code: MMs02840518
Type: Neutral
Formula: C4H6N2S
SMILES:   s1cccc1NN
InChI:   InChI=1/C4H6N2S/c5-6-4-2-1-3-7-4/h1-3,6H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.172 g/mol  logS: -1.0507  SlogP: 1.0337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00778593  Sterimol/B1: 2.097  Sterimol/B2: 2.35656  Sterimol/B3: 3.13551
  Sterimol/B4: 4.11032  Sterimol/L: 9.20858 
 
 Surface and Volume Properties
  Accessible surface: 275.827  Positive charged surface: 147.265  Negative charged surface: 128.562  Volume: 105.25
  Hydrophobic surface: 180.186  Hydrophilic surface: 95.641
 
 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.