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ASINEX-ZINC00185047

 MMsINC code: MMs00087456
Type: Neutral
Formula: C12H12N2O5S
SMILES:   S1CC(N(C(=O)C)C1c1ccc([N+](=O)[O-])cc1)C(O)=O
InChI:   InChI=1/C12H12N2O5S/c1-7(15)13-10(12(16)17)6-20-11(13)8-2-4-9(5-3-8)14(18)19/h2-5,10-11H,6H2,1H3,(H,16,17)/t10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=81.0992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.303 g/mol  logS: -3.2399  SlogP: 1.7374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185712  Sterimol/B1: 2.44452  Sterimol/B2: 3.88743  Sterimol/B3: 4.055
  Sterimol/B4: 6.56001  Sterimol/L: 14.2057 
 
 Surface and Volume Properties
  Accessible surface: 462.153  Positive charged surface: 214.274  Negative charged surface: 247.879  Volume: 245.625
  Hydrophobic surface: 237.027  Hydrophilic surface: 225.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00087457
ASINEX-ZINC00185047