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ASINEX-ZINC06680062

 MMsINC code: MMs00443971
Type: Ionized
Formula: C11H15N2O5S2-
SMILES:   s1c(C)c(S(=O)(=O)NC(C(=O)[O-])C)cc1C(=O)NCC
InChI:   InChI=1/C11H16N2O5S2/c1-4-12-10(14)8-5-9(7(3)19-8)20(17,18)13-6(2)11(15)16/h5-6,13H,4H2,1-3H3,(H,12,14)(H,15,16)/p-1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=8.40561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.382 g/mol  logS: -2.39976  SlogP: -0.77708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126346  Sterimol/B1: 3.22097  Sterimol/B2: 4.20502  Sterimol/B3: 4.9073
  Sterimol/B4: 5.52617  Sterimol/L: 15.8813 
 
 Surface and Volume Properties
  Accessible surface: 516.885  Positive charged surface: 256.429  Negative charged surface: 260.455  Volume: 266.625
  Hydrophobic surface: 280.871  Hydrophilic surface: 236.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00443970
ASINEX-ZINC06680062