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PUBCHEM-ZINC03638765

 MMsINC code: MMs03030550
Type: Neutral
Formula: C10H16NO4PS3
SMILES:   S(=O)(=O)(N)c1ccc(SP(=S)(OCC)OCC)cc1
InChI:   InChI=1/C10H16NO4PS3/c1-3-14-16(17,15-4-2)18-9-5-7-10(8-6-9)19(11,12)13/h5-8H,3-4H2,1-2H3,(H2,11,12,13)

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Potential Energy
Epot(MMFF94)=-4.87703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.413 g/mol  logS: -4.67335  SlogP: 2.7236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112909  Sterimol/B1: 2.44265  Sterimol/B2: 2.49373  Sterimol/B3: 5.30859
  Sterimol/B4: 9.75612  Sterimol/L: 14.334 
 
 Surface and Volume Properties
  Accessible surface: 540.456  Positive charged surface: 276.877  Negative charged surface: 263.579  Volume: 280.5
  Hydrophobic surface: 261.676  Hydrophilic surface: 278.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03030551
PUBCHEM-ZINC03638765