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NCID-ZINC01587266

 MMsINC code: MMs02243166
Type: Neutral
Formula: C5H10OS
SMILES:   S1C(C)C(O)C1C
InChI:   InChI=1/C5H10OS/c1-3-5(6)4(2)7-3/h3-6H,1-2H3/t3-,4+,5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.2 g/mol  logS: -1.18314  SlogP: 0.8711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184881  Sterimol/B1: 2.43092  Sterimol/B2: 3.35248  Sterimol/B3: 3.58777
  Sterimol/B4: 4.07555  Sterimol/L: 9.12079 
 
 Surface and Volume Properties
  Accessible surface: 293.758  Positive charged surface: 139.787  Negative charged surface: 107.169  Volume: 118.125
  Hydrophobic surface: 154.836  Hydrophilic surface: 138.922
 
 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.