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NCID-ZINC01589514

 MMsINC code: MMs02244792
Type: Neutral
Formula: C4H9O2PS2
SMILES:   SP1(=S)OC(C)C(O1)C
InChI:   InChI=1/C4H9O2PS2/c1-3-4(2)6-7(8,9)5-3/h3-4H,1-2H3,(H,8,9)/t3-,4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.6212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.22 g/mol  logS: -2.7683  SlogP: 1.9645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201088  Sterimol/B1: 2.22027  Sterimol/B2: 2.90299  Sterimol/B3: 4.01068
  Sterimol/B4: 5.63157  Sterimol/L: 9.76298 
 
 Surface and Volume Properties
  Accessible surface: 339.504  Positive charged surface: 154.882  Negative charged surface: 184.622  Volume: 146.625
  Hydrophobic surface: 149.879  Hydrophilic surface: 189.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.