MMsINC Database Search


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MMsINC code: MMs00562168

Type: Neutral
Formula: C₂₀H₁₉NO₄S

SMILES:

S(=O)(=O)(NCc1cc(Oc2ccccc2)ccc1)c1ccc(OC)cc1

InChI:

InChI=1/C20H19NO4S/c1-24-17-10-12-20(13-11-17)26(22,23)21-15-16-6-5-9-19(14-16)25-18-7-3-2-4-8-18/h2-14,21H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9086 kcal/mol

Physical Properties
Molecular Weight: 369.441 g/mol	logS: -4.82385	SlogP: 4.2324	Reactive groups: 0

Topological Properties
Globularity: 0.0480019	Sterimol/B1: 2.19428	Sterimol/B2: 4.09759	Sterimol/B3: 4.18655
Sterimol/B4: 7.34214	Sterimol/L: 20.2495

Surface and Volume Properties
Accessible surface: 640.722	Positive charged surface: 370.268	Negative charged surface: 270.454	Volume: 342.875
Hydrophobic surface: 546.403	Hydrophilic surface: 94.319

Pharmacophoric Properties
Hydrogen bond donors: 1	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.