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NCID-ZINC01768915

 MMsINC code: MMs02370683
Type: Neutral
Formula: C7H14OS
SMILES:   S(CC)C1CCCC1O
InChI:   InChI=1/C7H14OS/c1-2-9-7-5-3-4-6(7)8/h6-8H,2-5H2,1H3/t6-,7+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.9004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.254 g/mol  logS: -1.46124  SlogP: 1.6529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105933  Sterimol/B1: 2.61  Sterimol/B2: 3.46327  Sterimol/B3: 3.80427
  Sterimol/B4: 3.86883  Sterimol/L: 11.1597 
 
 Surface and Volume Properties
  Accessible surface: 343.749  Positive charged surface: 264.428  Negative charged surface: 79.3212  Volume: 153.875
  Hydrophobic surface: 255.136  Hydrophilic surface: 88.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.