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PUBCHEM-ZINC05998031

 MMsINC code: MMs03482060
Type: Neutral
Formula: C9H13NO8P2S
SMILES:   S(P(Oc1ccc([N+](=O)[O-])cc1)(OC)=O)P(OC)(OC)=O
InChI:   InChI=1/C9H13NO8P2S/c1-15-19(13,16-2)21-20(14,17-3)18-9-6-4-8(5-7-9)10(11)12/h4-7H,1-3H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=13.8371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.216 g/mol  logS: -3.34025  SlogP: 1.7218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14358  Sterimol/B1: 2.76808  Sterimol/B2: 4.44752  Sterimol/B3: 4.76466
  Sterimol/B4: 5.12515  Sterimol/L: 14.9509 
 
 Surface and Volume Properties
  Accessible surface: 511.315  Positive charged surface: 285.536  Negative charged surface: 225.779  Volume: 272.5
  Hydrophobic surface: 327.032  Hydrophilic surface: 184.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.