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CHEMBRIDGE-ZINC02992910

 MMsINC code: MMs00747526
Type: Neutral
Formula: C11H9NO3S3
SMILES:   S1\C(=C\c2sc(cc2)C)\C(=O)N(CC(O)=O)C1=S
InChI:   InChI=1/C11H9NO3S3/c1-6-2-3-7(17-6)4-8-10(15)12(5-9(13)14)11(16)18-8/h2-4H,5H2,1H3,(H,13,14)/b8-4+

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Potential Energy
Epot(MMFF94)=48.7765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.395 g/mol  logS: -4.35385  SlogP: 2.34232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505699  Sterimol/B1: 2.62746  Sterimol/B2: 2.95267  Sterimol/B3: 3.26839
  Sterimol/B4: 7.08941  Sterimol/L: 13.4185 
 
 Surface and Volume Properties
  Accessible surface: 477.092  Positive charged surface: 210.507  Negative charged surface: 266.585  Volume: 241.375
  Hydrophobic surface: 252.747  Hydrophilic surface: 224.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00747527
CHEMBRIDGE-ZINC02992910