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IBS-ZINC01833462

 MMsINC code: MMs01778243
Type: Neutral
Formula: C16H17NO5S3
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)/b13-8-/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.512 g/mol  logS: -5.11587  SlogP: 2.8083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775805  Sterimol/B1: 2.87056  Sterimol/B2: 3.95589  Sterimol/B3: 5.35899
  Sterimol/B4: 7.16363  Sterimol/L: 15.5327 
 
 Surface and Volume Properties
  Accessible surface: 621.417  Positive charged surface: 336.522  Negative charged surface: 284.895  Volume: 336.625
  Hydrophobic surface: 336.22  Hydrophilic surface: 285.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01778244
IBS-ZINC01833462