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ALFAAESAR-ZINC01691388

 MMsINC code: MMs00021894
Type: Neutral
Formula: C3H8N2S
SMILES:   S=C(NCC)N
InChI:   InChI=1/C3H8N2S/c1-2-5-3(4)6/h2H2,1H3,(H3,4,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-13.6326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.177 g/mol  logS: -1.0726  SlogP: -0.1605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562252  Sterimol/B1: 2.37046  Sterimol/B2: 2.37489  Sterimol/B3: 2.37499
  Sterimol/B4: 4.70342  Sterimol/L: 9.33893 
 
 Surface and Volume Properties
  Accessible surface: 273.424  Positive charged surface: 175.914  Negative charged surface: 97.5105  Volume: 102
  Hydrophobic surface: 97.4598  Hydrophilic surface: 175.9642
 
 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.