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IFLAB-ZINC04291551

 MMsINC code: MMs02036391
Type: Ionized
Formula: C14H14NO3S3-
SMILES:   S1\C(=C/c2sccc2)\C(=O)N(C(CCCC)C(=O)[O-])C1=S
InChI:   InChI=1/C14H15NO3S3/c1-2-3-6-10(13(17)18)15-12(16)11(21-14(15)19)8-9-5-4-7-20-9/h4-5,7-8,10H,2-3,6H2,1H3,(H,17,18)/p-1/b11-8+/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.468 g/mol  logS: -5.86033  SlogP: 2.258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134407  Sterimol/B1: 2.10785  Sterimol/B2: 3.97591  Sterimol/B3: 4.17043
  Sterimol/B4: 8.64103  Sterimol/L: 13.6821 
 
 Surface and Volume Properties
  Accessible surface: 547.036  Positive charged surface: 232.841  Negative charged surface: 314.195  Volume: 295
  Hydrophobic surface: 333.688  Hydrophilic surface: 213.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs02036390
IFLAB-ZINC04291551