MMsINC Database Search


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MMsINC code: MMs00085863

Type: Neutral
Formula: C₁₅H₁₇NO₄S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1cc(OC)ccc1OC

InChI:

InChI=1/C15H17NO4S/c1-19-13-8-9-14(20-2)15(10-13)21(17,18)16-11-12-6-4-3-5-7-12/h3-10,16H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0532 kcal/mol

Physical Properties
Molecular Weight: 307.37 g/mol	logS: -3.09152	SlogP: 2.4487	Reactive groups: 0

Topological Properties
Globularity: 0.122484	Sterimol/B1: 2.93719	Sterimol/B2: 3.44776	Sterimol/B3: 5.71264
Sterimol/B4: 6.14067	Sterimol/L: 16.1427

Surface and Volume Properties
Accessible surface: 533.498	Positive charged surface: 328.998	Negative charged surface: 204.5	Volume: 281.25
Hydrophobic surface: 441.253	Hydrophilic surface: 92.245

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.