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PUBCHEM-ZINC03061407

 MMsINC code: MMs02988205
Type: Neutral
Formula: C11H13N3O7S
SMILES:   S(=O)(=O)(NCC(=O)NCC(OC)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H13N3O7S/c1-21-11(16)7-12-10(15)6-13-22(19,20)9-4-2-8(3-5-9)14(17)18/h2-5,13H,6-7H2,1H3,(H,12,15)

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Potential Energy
Epot(MMFF94)=49.7787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.305 g/mol  logS: -2.59383  SlogP: -0.8377  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0525012  Sterimol/B1: 3.28657  Sterimol/B2: 3.87228  Sterimol/B3: 4.05158
  Sterimol/B4: 6.69128  Sterimol/L: 17.4463 
 
 Surface and Volume Properties
  Accessible surface: 549.111  Positive charged surface: 294.054  Negative charged surface: 255.056  Volume: 262.875
  Hydrophobic surface: 279.997  Hydrophilic surface: 269.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.