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IBS-ZINC02430380

 MMsINC code: MMs01861554
Type: Neutral
Formula: C12H11NO4S2
SMILES:   S1\C(=C\c2sccc2)\C(=O)N(CCCC(O)=O)C1=O
InChI:   InChI=1/C12H11NO4S2/c14-10(15)4-1-5-13-11(16)9(19-12(13)17)7-8-3-2-6-18-8/h2-3,6-7H,1,4-5H2,(H,14,15)/b9-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.355 g/mol  logS: -2.87087  SlogP: 2.6492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530067  Sterimol/B1: 2.88876  Sterimol/B2: 3.26301  Sterimol/B3: 3.70817
  Sterimol/B4: 7.21376  Sterimol/L: 14.2725 
 
 Surface and Volume Properties
  Accessible surface: 495.705  Positive charged surface: 244.212  Negative charged surface: 251.493  Volume: 246
  Hydrophobic surface: 287.439  Hydrophilic surface: 208.266
 
 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


MMs01861555
IBS-ZINC02430380