MMsINC Database Search


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MMsINC code: MMs00087819

Type: Neutral
Formula: C₁₆H₁₉NO₄S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C16H19NO4S/c1-12-4-6-13(7-5-12)11-17-22(18,19)14-8-9-15(20-2)16(10-14)21-3/h4-10,17H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2766 kcal/mol

Physical Properties
Molecular Weight: 321.397 g/mol	logS: -3.56544	SlogP: 2.75712	Reactive groups: 0

Topological Properties
Globularity: 0.105337	Sterimol/B1: 2.80423	Sterimol/B2: 3.44079	Sterimol/B3: 5.88474
Sterimol/B4: 6.19238	Sterimol/L: 16.8921

Surface and Volume Properties
Accessible surface: 575.805	Positive charged surface: 370.673	Negative charged surface: 205.132	Volume: 299.375
Hydrophobic surface: 475.234	Hydrophilic surface: 100.571

Pharmacophoric Properties
Hydrogen bond donors: 1	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.