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IBS-ZINC01835915

 MMsINC code: MMs01778467
Type: Ionized
Formula: C13H12NO3S4-
SMILES:   S1\C(=C\c2sccc2)\C(=O)N(C(CCSC)C(=O)[O-])C1=S
InChI:   InChI=1/C13H13NO3S4/c1-19-6-4-9(12(16)17)14-11(15)10(21-13(14)18)7-8-3-2-5-20-8/h2-3,5,7,9H,4,6H2,1H3,(H,16,17)/p-1/b10-7-/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.507 g/mol  logS: -5.49456  SlogP: 1.8209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750469  Sterimol/B1: 2.2389  Sterimol/B2: 4.06139  Sterimol/B3: 4.51956
  Sterimol/B4: 9.07014  Sterimol/L: 14.6917 
 
 Surface and Volume Properties
  Accessible surface: 557.46  Positive charged surface: 200.51  Negative charged surface: 356.951  Volume: 299.5
  Hydrophobic surface: 324.33  Hydrophilic surface: 233.13
 
 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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Parent related molecule:


MMs01778466
IBS-ZINC01835915