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ENAMINE-ZINC03865408

 MMsINC code: MMs01526562
Type: Neutral
Formula: C4H8N2S
SMILES:   S1CCN(C)C1=N
InChI:   InChI=1/C4H8N2S/c1-6-2-3-7-4(6)5/h5H,2-3H2,1H3/b5-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.33957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.188 g/mol  logS: -1.05456  SlogP: 0.59977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114283  Sterimol/B1: 2.38159  Sterimol/B2: 2.42244  Sterimol/B3: 2.51276
  Sterimol/B4: 5.15054  Sterimol/L: 8.02417 
 
 Surface and Volume Properties
  Accessible surface: 280.007  Positive charged surface: 211.343  Negative charged surface: 68.6641  Volume: 112.375
  Hydrophobic surface: 163.881  Hydrophilic surface: 116.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.