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MMsINC code: MMs01942398

Type: Neutral
Formula: C₂₀H₁₈N₂O₃S₂

SMILES:

S1\C(=C/c2ccccc2)\C(=O)N(CC(=O)NCCc2ccc(O)cc2)C1=S

InChI:

InChI=1/C20H18N2O3S2/c23-16-8-6-14(7-9-16)10-11-21-18(24)13-22-19(25)17(27-20(22)26)12-15-4-2-1-3-5-15/h1-9,12,23H,10-11,13H2,(H,21,24)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.87 kcal/mol

Physical Properties
Molecular Weight: 398.507 g/mol	logS: -5.87794	SlogP: 2.95227	Reactive groups: 0

Topological Properties
Globularity: 0.0422035	Sterimol/B1: 3.06682	Sterimol/B2: 3.41281	Sterimol/B3: 4.89294
Sterimol/B4: 6.51478	Sterimol/L: 21.4567

Surface and Volume Properties
Accessible surface: 669.698	Positive charged surface: 346.337	Negative charged surface: 323.361	Volume: 360.875
Hydrophobic surface: 445.384	Hydrophilic surface: 224.314

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.