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CHEMBRIDGE-ZINC02700357

MMsINC code: MMs00713532

Type: Neutral
Formula: C14H13NO4S2
SMILES:   S1\C(=C(/C)\c2ccc(O)cc2)\C(=O)N(CCC(O)=O)C1=S
InChI:   InChI=1/C14H13NO4S2/c1-8(9-2-4-10(16)5-3-9)12-13(19)15(14(20)21-12)7-6-11(17)18/h2-5,16H,6-7H2,1H3,(H,17,18)/b12-8-

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Potential Energy
Epot(MMFF94)=37.3197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.393 g/mol  logS: -3.77071  SlogP: 2.4582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638645  Sterimol/B1: 2.1174  Sterimol/B2: 2.57052  Sterimol/B3: 4.49283
  Sterimol/B4: 7.86501  Sterimol/L: 17.0961 
 
 Surface and Volume Properties
  Accessible surface: 536.836  Positive charged surface: 275.682  Negative charged surface: 261.154  Volume: 277.625
  Hydrophobic surface: 262.902  Hydrophilic surface: 273.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00713533
CHEMBRIDGE-ZINC02700357