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NCID-ZINC01763631

 MMsINC code: MMs02368619
Type: Neutral
Formula: C4H8OS
SMILES:   S1CC(O)CC1
InChI:   InChI=1/C4H8OS/c5-4-1-2-6-3-4/h4-5H,1-3H2/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.173 g/mol  logS: -0.73049  SlogP: 0.4842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220575  Sterimol/B1: 2.28664  Sterimol/B2: 2.54482  Sterimol/B3: 2.94759
  Sterimol/B4: 4.81055  Sterimol/L: 7.87236 
 
 Surface and Volume Properties
  Accessible surface: 261.507  Positive charged surface: 185.132  Negative charged surface: 76.3745  Volume: 100.75
  Hydrophobic surface: 163.267  Hydrophilic surface: 98.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.