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NCID-ZINC01622763

 MMsINC code: MMs02270349
Type: Neutral
Formula: C6H10N2OS
SMILES:   S=CN1CCN(CC1)C=O
InChI:   InChI=1/C6H10N2OS/c9-5-7-1-3-8(6-10)4-2-7/h5-6H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.225 g/mol  logS: -1.137  SlogP: -0.2824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150746  Sterimol/B1: 2.40301  Sterimol/B2: 2.53134  Sterimol/B3: 3.43422
  Sterimol/B4: 4.87241  Sterimol/L: 10.7241 
 
 Surface and Volume Properties
  Accessible surface: 329.969  Positive charged surface: 232.028  Negative charged surface: 97.941  Volume: 147.75
  Hydrophobic surface: 185.569  Hydrophilic surface: 144.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.