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IBS-ZINC02433626

 MMsINC code: MMs01862704
Type: Neutral
Formula: C18H17NO5S2
SMILES:   S1\C(=C\C(=C/c2ccccc2)\C)\C(=O)N(C(CCC(O)=O)C(O)=O)C1=S
InChI:   InChI=1/C18H17NO5S2/c1-11(9-12-5-3-2-4-6-12)10-14-16(22)19(18(25)26-14)13(17(23)24)7-8-15(20)21/h2-6,9-10,13H,7-8H2,1H3,(H,20,21)(H,23,24)/b11-9+,14-10+/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.468 g/mol  logS: -5.46299  SlogP: 3.1521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176123  Sterimol/B1: 2.41927  Sterimol/B2: 3.81927  Sterimol/B3: 5.31479
  Sterimol/B4: 8.09329  Sterimol/L: 14.0779 
 
 Surface and Volume Properties
  Accessible surface: 609.99  Positive charged surface: 303.004  Negative charged surface: 306.987  Volume: 339.625
  Hydrophobic surface: 325.38  Hydrophilic surface: 284.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01862705
IBS-ZINC02433626