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PUBCHEM-ZINC05736045

 MMsINC code: MMs03365933
Type: Neutral
Formula: C4H8S
SMILES:   S1C(C)C1C
InChI:   InChI=1/C4H8S/c1-3-4(2)5-3/h3-4H,1-2H3/t3-,4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.6961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.174 g/mol  logS: -1.38568  SlogP: 1.5102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233563  Sterimol/B1: 2.0824  Sterimol/B2: 2.35823  Sterimol/B3: 3.68763
  Sterimol/B4: 4.12053  Sterimol/L: 8.04508 
 
 Surface and Volume Properties
  Accessible surface: 251.83  Positive charged surface: 139.529  Negative charged surface: 112.302  Volume: 97.125
  Hydrophobic surface: 194.65  Hydrophilic surface: 57.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.