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PUBCHEM-ZINC05835679

 MMsINC code: MMs03407884
Type: Neutral
Formula: C15H15NO3S2
SMILES:   S1\C(=C/c2ccccc2)\C(=O)N(C(C(C)C)C(O)=O)C1=S
InChI:   InChI=1/C15H15NO3S2/c1-9(2)12(14(18)19)16-13(17)11(21-15(16)20)8-10-6-4-3-5-7-10/h3-9,12H,1-2H3,(H,18,19)/b11-8+/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=92.5091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.421 g/mol  logS: -4.96454  SlogP: 2.997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157756  Sterimol/B1: 2.25789  Sterimol/B2: 4.49795  Sterimol/B3: 4.80351
  Sterimol/B4: 6.40639  Sterimol/L: 13.5837 
 
 Surface and Volume Properties
  Accessible surface: 516.813  Positive charged surface: 257.239  Negative charged surface: 259.574  Volume: 284.625
  Hydrophobic surface: 301.808  Hydrophilic surface: 215.005
 
 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


MMs03407885
PUBCHEM-ZINC05835679