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NCID-ZINC01698850

 MMsINC code: MMs02329119
Type: Neutral
Formula: C6H11NOS
SMILES:   S=C(N1CCOCC1)C
InChI:   InChI=1/C6H11NOS/c1-6(9)7-2-4-8-5-3-7/h2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.226 g/mol  logS: -1.42786  SlogP: 0.6659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16836  Sterimol/B1: 2.70174  Sterimol/B2: 3.29809  Sterimol/B3: 4.04395
  Sterimol/B4: 4.81362  Sterimol/L: 9.47942 
 
 Surface and Volume Properties
  Accessible surface: 317.126  Positive charged surface: 222.456  Negative charged surface: 94.6701  Volume: 140.375
  Hydrophobic surface: 238.414  Hydrophilic surface: 78.712
 
 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.