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ACROSORGANICS-ZINC00160790

 MMsINC code: MMs00005953
Type: Neutral
Formula: C6H9NOS
SMILES:   s1cnc(C)c1CCO
InChI:   InChI=1/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.1005 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: 0.130127  Sterimol/B1: 1.97198  Sterimol/B2: 2.56729  Sterimol/B3: 3.06338
  Sterimol/B4: 6.1507  Sterimol/L: 10.2921 
 
 Surface and Volume Properties
  Accessible surface: 319.403  Positive charged surface: 216.014  Negative charged surface: 103.389  Volume: 135.25
  Hydrophobic surface: 219.409  Hydrophilic surface: 99.994
 
 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.