MMsINC Database Search


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MMsINC code: MMs00683499

Type: Neutral
Formula: C₂₀H₁₈N₂O₄S

SMILES:

s1cccc1C(=O)Nc1ccc(NC(=O)c2cc(OC)cc(OC)c2)cc1

InChI:

InChI=1/C20H18N2O4S/c1-25-16-10-13(11-17(12-16)26-2)19(23)21-14-5-7-15(8-6-14)22-20(24)18-4-3-9-27-18/h3-12H,1-2H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.682 kcal/mol

Physical Properties
Molecular Weight: 382.44 g/mol	logS: -5.23229	SlogP: 4.2699	Reactive groups: 0

Topological Properties
Globularity: 0.0150506	Sterimol/B1: 2.43209	Sterimol/B2: 2.79508	Sterimol/B3: 3.66123
Sterimol/B4: 6.926	Sterimol/L: 21.1372

Surface and Volume Properties
Accessible surface: 654.315	Positive charged surface: 389.578	Negative charged surface: 264.736	Volume: 349.875
Hydrophobic surface: 556.323	Hydrophilic surface: 97.992

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.