MMsINC Database Search


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MMsINC code: MMs01412441

Type: Neutral
Formula: C₁₆H₁₇NO₄S

SMILES:

s1cccc1CNC(=O)COc1cc(OC)ccc1C(=O)C

InChI:

InChI=1/C16H17NO4S/c1-11(18)14-6-5-12(20-2)8-15(14)21-10-16(19)17-9-13-4-3-7-22-13/h3-8H,9-10H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2625 kcal/mol

Physical Properties
Molecular Weight: 319.381 g/mol	logS: -3.54505	SlogP: 2.9209	Reactive groups: 0

Topological Properties
Globularity: 0.0230746	Sterimol/B1: 2.43292	Sterimol/B2: 3.31968	Sterimol/B3: 3.89049
Sterimol/B4: 9.54901	Sterimol/L: 16.4564

Surface and Volume Properties
Accessible surface: 582.75	Positive charged surface: 355.356	Negative charged surface: 227.393	Volume: 296.875
Hydrophobic surface: 484.059	Hydrophilic surface: 98.691

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.