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IBS-ZINC01236378

 MMsINC code: MMs01762804
Type: Neutral
Formula: C13H13NO3S3
SMILES:   S1\C(=C\c2sccc2)\C(=O)N(C(C(C)C)C(O)=O)C1=S
InChI:   InChI=1/C13H13NO3S3/c1-7(2)10(12(16)17)14-11(15)9(20-13(14)18)6-8-4-3-5-19-8/h3-7,10H,1-2H3,(H,16,17)/b9-6-/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=88.6753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.449 g/mol  logS: -4.77121  SlogP: 3.0585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855108  Sterimol/B1: 3.31272  Sterimol/B2: 3.75752  Sterimol/B3: 4.14822
  Sterimol/B4: 4.93436  Sterimol/L: 15.1557 
 
 Surface and Volume Properties
  Accessible surface: 502.954  Positive charged surface: 226.116  Negative charged surface: 276.838  Volume: 276.375
  Hydrophobic surface: 290.651  Hydrophilic surface: 212.303
 
 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


MMs01762805
IBS-ZINC01236378