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ASINEX-ZINC06681601

 MMsINC code: MMs00445065
Type: Neutral
Formula: C12H18N2O5S2
SMILES:   s1cc(S(=O)(=O)NC(C(C)C)C(O)=O)cc1C(=O)NCC
InChI:   InChI=1/C12H18N2O5S2/c1-4-13-11(15)9-5-8(6-20-9)21(18,19)14-10(7(2)3)12(16)17/h5-7,10,14H,4H2,1-3H3,(H,13,15)(H,16,17)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=24.6562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.417 g/mol  logS: -2.22946  SlogP: 0.8853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897804  Sterimol/B1: 3.48426  Sterimol/B2: 3.59025  Sterimol/B3: 4.29878
  Sterimol/B4: 6.07157  Sterimol/L: 16.1784 
 
 Surface and Volume Properties
  Accessible surface: 544.49  Positive charged surface: 297.736  Negative charged surface: 246.755  Volume: 281.375
  Hydrophobic surface: 297.282  Hydrophilic surface: 247.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00445066
ASINEX-ZINC06681601