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NCID-ZINC01596738

 MMsINC code: MMs02250682
Type: Neutral
Formula: C7H12O2S
SMILES:   S(C(=O)C)C1CCCC1O
InChI:   InChI=1/C7H12O2S/c1-5(8)10-7-4-2-3-6(7)9/h6-7,9H,2-4H2,1H3/t6-,7+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.237 g/mol  logS: -1.5287  SlogP: 1.1795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967308  Sterimol/B1: 2.78571  Sterimol/B2: 3.16445  Sterimol/B3: 3.59368
  Sterimol/B4: 3.76155  Sterimol/L: 10.8901 
 
 Surface and Volume Properties
  Accessible surface: 343.329  Positive charged surface: 234.489  Negative charged surface: 108.84  Volume: 152.625
  Hydrophobic surface: 246.882  Hydrophilic surface: 96.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.