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NCID-ZINC05543523

 MMsINC code: MMs02473017
Type: Neutral
Formula: C6H12N2OS
SMILES:   S(N1CC1)N1CCOCC1
InChI:   InChI=1/C6H12N2OS/c1-2-7(1)10-8-3-5-9-6-4-8/h1-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.241 g/mol  logS: -0.56848  SlogP: 0.1974  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112629  Sterimol/B1: 2.48904  Sterimol/B2: 3.68608  Sterimol/B3: 3.7971
  Sterimol/B4: 3.90308  Sterimol/L: 10.8774 
 
 Surface and Volume Properties
  Accessible surface: 359.123  Positive charged surface: 289.965  Negative charged surface: 69.1577  Volume: 154.625
  Hydrophobic surface: 338.857  Hydrophilic surface: 20.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.