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PUBCHEM-ZINC05965242

 MMsINC code: MMs03465549
Type: Neutral
Formula: C9H11N2O4PS
SMILES:   S=P1(OCc2cc([N+](=O)[O-])ccc2O1)N(C)C
InChI:   InChI=1/C9H11N2O4PS/c1-10(2)16(17)14-6-7-5-8(11(12)13)3-4-9(7)15-16/h3-5H,6H2,1-2H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=31.0637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.237 g/mol  logS: -3.25224  SlogP: 2.5563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742277  Sterimol/B1: 3.41954  Sterimol/B2: 3.73657  Sterimol/B3: 4.35064
  Sterimol/B4: 4.63801  Sterimol/L: 14.1733 
 
 Surface and Volume Properties
  Accessible surface: 441.825  Positive charged surface: 245.661  Negative charged surface: 196.164  Volume: 220.625
  Hydrophobic surface: 278.368  Hydrophilic surface: 163.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.