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IFLAB-ZINC02454539

 MMsINC code: MMs01988740
Type: Neutral
Formula: C18H14N2O5S3
SMILES:   S1\C(=C\c2sccc2)\C(=O)N(CCC(=O)Nc2cc(O)c(cc2)C(O)=O)C1=S
InChI:   InChI=1/C18H14N2O5S3/c21-13-8-10(3-4-12(13)17(24)25)19-15(22)5-6-20-16(23)14(28-18(20)26)9-11-2-1-7-27-11/h1-4,7-9,21H,5-6H2,(H,19,22)(H,24,25)/b14-9+

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Potential Energy
Epot(MMFF94)=90.1366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.517 g/mol  logS: -5.53042  SlogP: 3.3819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461541  Sterimol/B1: 2.56718  Sterimol/B2: 3.43274  Sterimol/B3: 3.531
  Sterimol/B4: 9.77479  Sterimol/L: 18.8804 
 
 Surface and Volume Properties
  Accessible surface: 660.311  Positive charged surface: 315.037  Negative charged surface: 345.274  Volume: 358.375
  Hydrophobic surface: 353.464  Hydrophilic surface: 306.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01988741
IFLAB-ZINC02454539