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ACROSORGANICS-ZINC02015871

MMsINC code: MMs00012342

Type: Neutral
Formula: C4H8S
SMILES:   S(CC=C)C
InChI:   InChI=1/C4H8S/c1-3-4-5-2/h3H,1,4H2,2H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=7.8693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.174 g/mol  logS: -1.07865  SlogP: 1.5354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774571  Sterimol/B1: 2.8208  Sterimol/B2: 2.87587  Sterimol/B3: 3.01895
  Sterimol/B4: 3.14031  Sterimol/L: 9.83763 
 
 Surface and Volume Properties
  Accessible surface: 272.601  Positive charged surface: 155.505  Negative charged surface: 117.096  Volume: 100.125
  Hydrophobic surface: 175.066  Hydrophilic surface: 97.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.