MMsINC Database Search


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MMsINC code: MMs00341280

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S

SMILES:

S(=O)(=O)(NCCc1c2cc(OC)ccc2[nH]c1)c1ccc(OC)cc1

InChI:

InChI=1/C18H20N2O4S/c1-23-14-3-6-16(7-4-14)25(21,22)20-10-9-13-12-19-18-8-5-15(24-2)11-17(13)18/h3-8,11-12,19-20H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6644 kcal/mol

Physical Properties
Molecular Weight: 360.434 g/mol	logS: -3.44289	SlogP: 2.70607	Reactive groups: 0

Topological Properties
Globularity: 0.139989	Sterimol/B1: 2.15267	Sterimol/B2: 4.3946	Sterimol/B3: 5.42846
Sterimol/B4: 8.5452	Sterimol/L: 16.6733

Surface and Volume Properties
Accessible surface: 619.452	Positive charged surface: 401.683	Negative charged surface: 213.754	Volume: 331.625
Hydrophobic surface: 471.103	Hydrophilic surface: 148.349

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.