MMsINC Database Search


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MMsINC code: MMs03464640

Type: Neutral
Formula: C₁₆H₁₉NO₄S

SMILES:

S1CCOC(C)=C1C(=O)Nc1cc(ccc1)C(OC(C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4223 kcal/mol

Physical Properties
Molecular Weight: 321.397 g/mol	logS: -4.42898	SlogP: 3.1852	Reactive groups: 0

Topological Properties
Globularity: 0.0405003	Sterimol/B1: 2.21023	Sterimol/B2: 2.24889	Sterimol/B3: 4.55373
Sterimol/B4: 7.57083	Sterimol/L: 17.5982

Surface and Volume Properties
Accessible surface: 579.698	Positive charged surface: 378.923	Negative charged surface: 200.775	Volume: 300.5
Hydrophobic surface: 439.575	Hydrophilic surface: 140.123

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.