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AURORAFEINCHEMIE-ZINC00539232

 MMsINC code: MMs00447458
Type: Neutral
Formula: C11H15N3O5S
SMILES:   S(=O)(=O)(N)c1ccc(NC(=O)NC(C(OC)=O)C)cc1
InChI:   InChI=1/C11H15N3O5S/c1-7(10(15)19-2)13-11(16)14-8-3-5-9(6-4-8)20(12,17)18/h3-7H,1-2H3,(H2,12,17,18)(H2,13,14,16)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=18.6051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.323 g/mol  logS: -2.39018  SlogP: 0.017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519054  Sterimol/B1: 1.99512  Sterimol/B2: 3.43846  Sterimol/B3: 4.4438
  Sterimol/B4: 5.31567  Sterimol/L: 17.9074 
 
 Surface and Volume Properties
  Accessible surface: 524.067  Positive charged surface: 326.833  Negative charged surface: 197.233  Volume: 252.25
  Hydrophobic surface: 280.162  Hydrophilic surface: 243.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00447459
AURORAFEINCHEMIE-ZINC00539232