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PUBCHEM-ZINC05888950

 MMsINC code: MMs03430653
Type: Neutral
Formula: C3H9O4PS
SMILES:   SC(C(P(O)(O)=O)O)C
InChI:   InChI=1/C3H9O4PS/c1-2(9)3(4)8(5,6)7/h2-4,9H,1H3,(H2,5,6,7)/t2-,3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.27892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.141 g/mol  logS: 0.08512  SlogP: -1.2694  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.167246  Sterimol/B1: 2.19378  Sterimol/B2: 3.17087  Sterimol/B3: 3.40186
  Sterimol/B4: 5.15845  Sterimol/L: 9.96005 
 
 Surface and Volume Properties
  Accessible surface: 316.192  Positive charged surface: 164.7  Negative charged surface: 151.492  Volume: 131
  Hydrophobic surface: 88.1635  Hydrophilic surface: 228.0285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.