MMsINC Database Search


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MMsINC code: MMs01382104

Type: Neutral
Formula: C₂₀H₁₈N₂O₃S

SMILES:

s1cccc1C(=O)Nc1ccc(cc1)C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C20H18N2O3S/c1-2-25-17-11-9-16(10-12-17)21-19(23)14-5-7-15(8-6-14)22-20(24)18-4-3-13-26-18/h3-13H,2H2,1H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.073 kcal/mol

Physical Properties
Molecular Weight: 366.441 g/mol	logS: -5.50912	SlogP: 4.6514	Reactive groups: 0

Topological Properties
Globularity: 0.0117316	Sterimol/B1: 2.85187	Sterimol/B2: 2.98474	Sterimol/B3: 3.06062
Sterimol/B4: 4.89887	Sterimol/L: 22.9544

Surface and Volume Properties
Accessible surface: 652.091	Positive charged surface: 353.297	Negative charged surface: 298.794	Volume: 341.375
Hydrophobic surface: 541.854	Hydrophilic surface: 110.237

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.