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ASINEX-ZINC00235369

 MMsINC code: MMs00095546
Type: Neutral
Formula: C12H11NO3S2
SMILES:   s1c(C)c(C)c(C(O)=O)c1NC(=O)c1sccc1
InChI:   InChI=1/C12H11NO3S2/c1-6-7(2)18-11(9(6)12(15)16)13-10(14)8-4-3-5-17-8/h3-5H,1-2H3,(H,13,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=49.1556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.356 g/mol  logS: -3.56981  SlogP: 3.37694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173333  Sterimol/B1: 2.85111  Sterimol/B2: 2.88903  Sterimol/B3: 4.36676
  Sterimol/B4: 5.43376  Sterimol/L: 14.2933 
 
 Surface and Volume Properties
  Accessible surface: 482.958  Positive charged surface: 217.081  Negative charged surface: 265.878  Volume: 241.25
  Hydrophobic surface: 362.227  Hydrophilic surface: 120.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00095547
ASINEX-ZINC00235369