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NCID-ZINC01719386

 MMsINC code: MMs02344538
Type: Neutral
Formula: C6H9NOS
SMILES:   s1cnc(CCO)c1C
InChI:   InChI=1/C6H9NOS/c1-5-6(2-3-8)7-4-9-5/h4,8H,2-3H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.21 g/mol  logS: -0.55331  SlogP: 0.98629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140081  Sterimol/B1: 2.01283  Sterimol/B2: 2.66173  Sterimol/B3: 3.05699
  Sterimol/B4: 6.03758  Sterimol/L: 10.2011 
 
 Surface and Volume Properties
  Accessible surface: 316.496  Positive charged surface: 212.831  Negative charged surface: 103.664  Volume: 138
  Hydrophobic surface: 221.858  Hydrophilic surface: 94.638
 
 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.