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IFLAB-ZINC01314543

 MMsINC code: MMs01984219
Type: Neutral
Formula: C14H13NO3S2
SMILES:   S1\C(=C/c2ccccc2C)\C(=O)N(C(C(O)=O)C)C1=S
InChI:   InChI=1/C14H13NO3S2/c1-8-5-3-4-6-10(8)7-11-12(16)15(14(19)20-11)9(2)13(17)18/h3-7,9H,1-2H3,(H,17,18)/b11-7-/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=100.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.394 g/mol  logS: -5.03492  SlogP: 2.66932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500552  Sterimol/B1: 1.969  Sterimol/B2: 3.18995  Sterimol/B3: 3.47368
  Sterimol/B4: 6.83821  Sterimol/L: 14.791 
 
 Surface and Volume Properties
  Accessible surface: 498.085  Positive charged surface: 235.131  Negative charged surface: 262.955  Volume: 266.75
  Hydrophobic surface: 284.193  Hydrophilic surface: 213.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01984220
IFLAB-ZINC01314543