MMsINC Database Search


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MMsINC code: MMs00485766

Type: Neutral
Formula: C₁₆H₁₉NO₃S₂

SMILES:

S(C)c1ccc(S(=O)(=O)NCCc2ccc(OC)cc2)cc1

InChI:

InChI=1/C16H19NO3S2/c1-20-14-5-3-13(4-6-14)11-12-17-22(18,19)16-9-7-15(21-2)8-10-16/h3-10,17H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1567 kcal/mol

Physical Properties
Molecular Weight: 337.464 g/mol	logS: -4.12401	SlogP: 2.93807	Reactive groups: 0

Topological Properties
Globularity: 0.081744	Sterimol/B1: 3.2013	Sterimol/B2: 3.57374	Sterimol/B3: 4.13131
Sterimol/B4: 8.27326	Sterimol/L: 15.3437

Surface and Volume Properties
Accessible surface: 592.288	Positive charged surface: 334.004	Negative charged surface: 258.283	Volume: 310.5
Hydrophobic surface: 458.949	Hydrophilic surface: 133.339

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.