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ASINEX-ZINC05007599

 MMsINC code: MMs00434895
Type: Neutral
Formula: C14H14ClNO4S2
SMILES:   Clc1sc(cc1)\C=C\1/SC(=O)N(CC(OC(C)(C)C)=O)C/1=O
InChI:   InChI=1/C14H14ClNO4S2/c1-14(2,3)20-11(17)7-16-12(18)9(22-13(16)19)6-8-4-5-10(15)21-8/h4-6H,7H2,1-3H3/b9-6+

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Potential Energy
Epot(MMFF94)=58.9371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.854 g/mol  logS: -5.22669  SlogP: 3.7795  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0677973  Sterimol/B1: 2.18161  Sterimol/B2: 4.64714  Sterimol/B3: 5.30215
  Sterimol/B4: 6.69047  Sterimol/L: 14.5354 
 
 Surface and Volume Properties
  Accessible surface: 561.375  Positive charged surface: 260.188  Negative charged surface: 301.187  Volume: 296.5
  Hydrophobic surface: 383.189  Hydrophilic surface: 178.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.