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ENAMINE-ZINC03278049

 MMsINC code: MMs01346353
Type: Neutral
Formula: C5H10N2OS
SMILES:   S=C(N)N1CCOCC1
InChI:   InChI=1/C5H10N2OS/c6-5(9)7-1-3-8-4-2-7/h1-4H2,(H2,6,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.214 g/mol  logS: -1.16782  SlogP: -0.4378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17562  Sterimol/B1: 2.65745  Sterimol/B2: 3.36008  Sterimol/B3: 3.50376
  Sterimol/B4: 5.28704  Sterimol/L: 9.06367 
 
 Surface and Volume Properties
  Accessible surface: 310.544  Positive charged surface: 222.473  Negative charged surface: 88.0715  Volume: 133.375
  Hydrophobic surface: 170.222  Hydrophilic surface: 140.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.