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IBS-ZINC06669887

 MMsINC code: MMs01965257
Type: Ionized
Formula: C11H12N3O5S-
SMILES:   S(=O)(=O)(NC(C(C)C)C(=O)[O-])c1c2nonc2ccc1
InChI:   InChI=1/C11H13N3O5S/c1-6(2)9(11(15)16)14-20(17,18)8-5-3-4-7-10(8)13-19-12-7/h3-6,9,14H,1-2H3,(H,15,16)/p-1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=22.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.299 g/mol  logS: -2.66455  SlogP: -0.7244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15276  Sterimol/B1: 3.24343  Sterimol/B2: 3.28901  Sterimol/B3: 5.16261
  Sterimol/B4: 5.79474  Sterimol/L: 12.5885 
 
 Surface and Volume Properties
  Accessible surface: 457.687  Positive charged surface: 221.325  Negative charged surface: 236.362  Volume: 243.375
  Hydrophobic surface: 214.939  Hydrophilic surface: 242.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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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MMs01965256
IBS-ZINC06669887