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ASINEX-ZINC06681599

 MMsINC code: MMs00445064
Type: Ionized
Formula: C12H17N2O5S2-
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)/p-1/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=10.9733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.409 g/mol  logS: -2.48991  SlogP: -0.4494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623722  Sterimol/B1: 3.08517  Sterimol/B2: 3.73096  Sterimol/B3: 3.94314
  Sterimol/B4: 6.3875  Sterimol/L: 16.7469 
 
 Surface and Volume Properties
  Accessible surface: 538.638  Positive charged surface: 282.831  Negative charged surface: 255.806  Volume: 283.375
  Hydrophobic surface: 307.629  Hydrophilic surface: 231.009
 
 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:


MMs00445063
ASINEX-ZINC06681599