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IBS-ZINC01833463

 MMsINC code: MMs01778246
Type: Ionized
Formula: C16H16NO5S3-
SMILES:   S1\C(=C\c2cc(OC)c(O)cc2)\C(=O)N(C(CCSC)C(=O)[O-])C1=S
InChI:   InChI=1/C16H17NO5S3/c1-22-12-7-9(3-4-11(12)18)8-13-14(19)17(16(23)25-13)10(15(20)21)5-6-24-2/h3-4,7-8,10,18H,5-6H2,1-2H3,(H,20,21)/p-1/b13-8+/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.504 g/mol  logS: -5.37632  SlogP: 1.4736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144553  Sterimol/B1: 4.11568  Sterimol/B2: 4.68637  Sterimol/B3: 4.9531
  Sterimol/B4: 7.22092  Sterimol/L: 14.1606 
 
 Surface and Volume Properties
  Accessible surface: 628.062  Positive charged surface: 320.252  Negative charged surface: 307.811  Volume: 341.375
  Hydrophobic surface: 351.421  Hydrophilic surface: 276.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01778245
IBS-ZINC01833463