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ASINEX-ZINC06681599

 MMsINC code: MMs00445063
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-/m0/s1

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Potential Energy
Epot(MMFF94)=22.8668 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: 0.0536322  Sterimol/B1: 3.36302  Sterimol/B2: 3.4328  Sterimol/B3: 3.80814
  Sterimol/B4: 6.12156  Sterimol/L: 16.9145 
 
 Surface and Volume Properties
  Accessible surface: 539.172  Positive charged surface: 306.25  Negative charged surface: 232.922  Volume: 284.75
  Hydrophobic surface: 296.239  Hydrophilic surface: 242.933
 
 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


MMs00445064
ASINEX-ZINC06681599