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NCID-ZINC01659905

 MMsINC code: MMs02297397
Type: Neutral
Formula: C7H12O2S
SMILES:   S(=O)(=O)(C(C)(C)C)C#CC
InChI:   InChI=1/C7H12O2S/c1-5-6-10(8,9)7(2,3)4/h1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.9943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.237 g/mol  logS: -1.6749  SlogP: 1.18051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195847  Sterimol/B1: 3.11976  Sterimol/B2: 3.62373  Sterimol/B3: 3.62387
  Sterimol/B4: 4.07118  Sterimol/L: 10.9586 
 
 Surface and Volume Properties
  Accessible surface: 354.056  Positive charged surface: 188.375  Negative charged surface: 165.68  Volume: 157.75
  Hydrophobic surface: 224.906  Hydrophilic surface: 129.15
 
 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.