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PUBCHEM-ZINC05925127

 MMsINC code: MMs03445954
Type: Neutral
Formula: C8H19O2PS
SMILES:   S=P(OC(CC)C)(OC(C)C)C
InChI:   InChI=1/C8H19O2PS/c1-6-8(4)10-11(5,12)9-7(2)3/h7-8H,6H2,1-5H3/t8-,11+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.7173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.278 g/mol  logS: -2.37527  SlogP: 3.1658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121139  Sterimol/B1: 2.17676  Sterimol/B2: 2.64605  Sterimol/B3: 4.77515
  Sterimol/B4: 5.92248  Sterimol/L: 11.8532 
 
 Surface and Volume Properties
  Accessible surface: 429.777  Positive charged surface: 267.493  Negative charged surface: 162.283  Volume: 212.875
  Hydrophobic surface: 271.972  Hydrophilic surface: 157.805
 
 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.