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IBS-ZINC01295792

 MMsINC code: MMs01766262
Type: Neutral
Formula: C6H9N2O4PS
SMILES:   S(=O)(=O)(NP(O)(=O)N)c1ccccc1
InChI:   InChI=1/C6H9N2O4PS/c7-13(9,10)8-14(11,12)6-4-2-1-3-5-6/h1-5H,(H4,7,8,9,10)

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Potential Energy
Epot(MMFF94)=-103.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.188 g/mol  logS: -1.12444  SlogP: -1.0462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184788  Sterimol/B1: 3.286  Sterimol/B2: 3.32951  Sterimol/B3: 4.2654
  Sterimol/B4: 5.19629  Sterimol/L: 10.7113 
 
 Surface and Volume Properties
  Accessible surface: 380.901  Positive charged surface: 187.916  Negative charged surface: 192.985  Volume: 178.5
  Hydrophobic surface: 170.333  Hydrophilic surface: 210.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.