MMsINC Database Search


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MMsINC code: MMs01893345

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S

SMILES:

S(CC(=O)Nc1c2cc(OC)ccc2[nH]c1C(OCC)=O)c1ccccc1

InChI:

InChI=1/C20H20N2O4S/c1-3-26-20(24)19-18(15-11-13(25-2)9-10-16(15)21-19)22-17(23)12-27-14-7-5-4-6-8-14/h4-11,21H,3,12H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0632 kcal/mol

Physical Properties
Molecular Weight: 384.456 g/mol	logS: -5.60485	SlogP: 4.084	Reactive groups: 0

Topological Properties
Globularity: 0.0170493	Sterimol/B1: 2.5743	Sterimol/B2: 2.6206	Sterimol/B3: 2.89287
Sterimol/B4: 13.3873	Sterimol/L: 17.1125

Surface and Volume Properties
Accessible surface: 671.361	Positive charged surface: 426.913	Negative charged surface: 240.083	Volume: 355.5
Hydrophobic surface: 515.758	Hydrophilic surface: 155.603

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.