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AURORAFEINCHEMIE-ZINC03947364

 MMsINC code: MMs00458223
Type: Neutral
Formula: C7H9O2PS
SMILES:   SCP(O)(=O)c1ccccc1
InChI:   InChI=1/C7H9O2PS/c8-10(9,6-11)7-4-2-1-3-5-7/h1-5,11H,6H2,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.187 g/mol  logS: -1.52946  SlogP: 0.3994  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115144  Sterimol/B1: 2.47154  Sterimol/B2: 3.58988  Sterimol/B3: 3.60231
  Sterimol/B4: 4.00386  Sterimol/L: 11.9115 
 
 Surface and Volume Properties
  Accessible surface: 365.742  Positive charged surface: 174.652  Negative charged surface: 191.09  Volume: 163.625
  Hydrophobic surface: 244.946  Hydrophilic surface: 120.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.