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NCID-ZINC01676297

 MMsINC code: MMs02311517
Type: Neutral
Formula: C11H12N2O8S
SMILES:   S(=O)(=O)(NC(CCC(O)=O)C(O)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H12N2O8S/c14-10(15)6-5-9(11(16)17)12-22(20,21)8-3-1-7(2-4-8)13(18)19/h1-4,9,12H,5-6H2,(H,14,15)(H,16,17)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=29.3543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.289 g/mol  logS: -2.08846  SlogP: 0.1911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217849  Sterimol/B1: 3.63826  Sterimol/B2: 4.89341  Sterimol/B3: 5.08231
  Sterimol/B4: 6.25976  Sterimol/L: 12.9308 
 
 Surface and Volume Properties
  Accessible surface: 500.759  Positive charged surface: 223.224  Negative charged surface: 277.535  Volume: 255.5
  Hydrophobic surface: 160.015  Hydrophilic surface: 340.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02311518
NCID-ZINC01676297