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MMsINC code: MMs01677182

Type: Neutral
Formula: C₂₀H₁₈N₂O₄S

SMILES:

S1\C(=C\c2ccccc2)\C(=O)N(CCNC(=O)c2cc(OC)ccc2)C1=O

InChI:

InChI=1/C20H18N2O4S/c1-26-16-9-5-8-15(13-16)18(23)21-10-11-22-19(24)17(27-20(22)25)12-14-6-3-2-4-7-14/h2-9,12-13H,10-11H2,1H3,(H,21,23)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8834 kcal/mol

Physical Properties
Molecular Weight: 382.44 g/mol	logS: -4.97552	SlogP: 3.1615	Reactive groups: 0

Topological Properties
Globularity: 0.0241894	Sterimol/B1: 2.7874	Sterimol/B2: 2.9878	Sterimol/B3: 4.0113
Sterimol/B4: 5.37087	Sterimol/L: 22.4538

Surface and Volume Properties
Accessible surface: 651.409	Positive charged surface: 371.495	Negative charged surface: 279.913	Volume: 346.375
Hydrophobic surface: 491.408	Hydrophilic surface: 160.001

Pharmacophoric Properties
Hydrogen bond donors: 1	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.