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PUBCHEM-ZINC03638979

 MMsINC code: MMs03030610
Type: Neutral
Formula: C12H20NO5PS2
SMILES:   S(=O)(=O)(NCCCC)c1ccc(OP(=S)(OC)OC)cc1
InChI:   InChI=1/C12H20NO5PS2/c1-4-5-10-13-21(14,15)12-8-6-11(7-9-12)18-19(20,16-2)17-3/h6-9,13H,4-5,10H2,1-3H3

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Potential Energy
Epot(MMFF94)=24.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.4 g/mol  logS: -3.70348  SlogP: 2.6611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069477  Sterimol/B1: 2.52159  Sterimol/B2: 2.9237  Sterimol/B3: 4.97846
  Sterimol/B4: 6.64596  Sterimol/L: 17.9383 
 
 Surface and Volume Properties
  Accessible surface: 582.675  Positive charged surface: 381.255  Negative charged surface: 201.42  Volume: 303.25
  Hydrophobic surface: 406.971  Hydrophilic surface: 175.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.