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PUBCHEM-ZINC02766091

 MMsINC code: MMs02920164
Type: Neutral
Formula: C5H8N2OS
SMILES:   S=C1NCC(=O)N1CC
InChI:   InChI=1/C5H8N2OS/c1-2-7-4(8)3-6-5(7)9/h2-3H2,1H3,(H,6,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.41112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.198 g/mol  logS: -1.59666  SlogP: -0.277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144833  Sterimol/B1: 2.09466  Sterimol/B2: 3.37989  Sterimol/B3: 3.89491
  Sterimol/B4: 5.12944  Sterimol/L: 9.1603 
 
 Surface and Volume Properties
  Accessible surface: 306.784  Positive charged surface: 187.075  Negative charged surface: 119.709  Volume: 131.25
  Hydrophobic surface: 129.932  Hydrophilic surface: 176.852
 
 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.