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ASINEX-ZINC02059776

 MMsINC code: MMs00261915
Type: Ionized
Formula: C15H14NO4S2-
SMILES:   S1\C(=C\c2ccc(OC)cc2)\C(=O)N(C(CC)C(=O)[O-])C1=S
InChI:   InChI=1/C15H15NO4S2/c1-3-11(14(18)19)16-13(17)12(22-15(16)21)8-9-4-6-10(20-2)7-5-9/h4-8,11H,3H2,1-2H3,(H,18,19)/p-1/b12-8-/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=50.9218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.412 g/mol  logS: -5.0736  SlogP: 1.4249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474761  Sterimol/B1: 2.23307  Sterimol/B2: 4.03499  Sterimol/B3: 4.61393
  Sterimol/B4: 6.62376  Sterimol/L: 17.3203 
 
 Surface and Volume Properties
  Accessible surface: 557.268  Positive charged surface: 288.05  Negative charged surface: 269.218  Volume: 298.5
  Hydrophobic surface: 336.223  Hydrophilic surface: 221.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00261914
ASINEX-ZINC02059776