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NCID-ZINC01569224

 MMsINC code: MMs02229888
Type: Neutral
Formula: C8H12NO5PS2
SMILES:   S(=O)(=O)(N)c1ccc(OP(=S)(OC)OC)cc1
InChI:   InChI=1/C8H12NO5PS2/c1-12-15(16,13-2)14-7-3-5-8(6-4-7)17(9,10)11/h3-6H,1-2H3,(H2,9,10,11)

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Potential Energy
Epot(MMFF94)=32.6716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.292 g/mol  logS: -3.04791  SlogP: 1.2301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652006  Sterimol/B1: 3.06812  Sterimol/B2: 3.14366  Sterimol/B3: 3.70011
  Sterimol/B4: 5.5876  Sterimol/L: 14.8085 
 
 Surface and Volume Properties
  Accessible surface: 459.177  Positive charged surface: 271.57  Negative charged surface: 187.607  Volume: 226.875
  Hydrophobic surface: 254.533  Hydrophilic surface: 204.644
 
 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


MMs02229889
NCID-ZINC01569224