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PUBCHEM-ZINC03638990

 MMsINC code: MMs03030616
Type: Neutral
Formula: C11H18NO5PS2
SMILES:   S(=O)(=O)(N(C)C)c1ccc(OP(=S)(OCC)OC)cc1
InChI:   InChI=1/C11H18NO5PS2/c1-5-16-18(19,15-4)17-10-6-8-11(9-7-10)20(13,14)12(2)3/h6-9H,5H2,1-4H3/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.373 g/mol  logS: -3.06207  SlogP: 2.2231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522989  Sterimol/B1: 2.6861  Sterimol/B2: 2.87055  Sterimol/B3: 4.65413
  Sterimol/B4: 6.13748  Sterimol/L: 16.8902 
 
 Surface and Volume Properties
  Accessible surface: 540.346  Positive charged surface: 359.616  Negative charged surface: 180.731  Volume: 287
  Hydrophobic surface: 388.76  Hydrophilic surface: 151.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.