MMsINC Database Search


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MMsINC code: MMs01370214

Type: Neutral
Formula: C₂₁H₁₉NO₄S

SMILES:

s1cccc1CNC(=O)COC(=O)COc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H19NO4S/c23-20(22-13-19-7-4-12-27-19)14-26-21(24)15-25-18-10-8-17(9-11-18)16-5-2-1-3-6-16/h1-12H,13-15H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2224 kcal/mol

Physical Properties
Molecular Weight: 381.452 g/mol	logS: -6.01695	SlogP: 3.9199	Reactive groups: 1

Topological Properties
Globularity: 0.00809377	Sterimol/B1: 3.33682	Sterimol/B2: 3.51515	Sterimol/B3: 3.86389
Sterimol/B4: 5.2553	Sterimol/L: 24.7464

Surface and Volume Properties
Accessible surface: 691.673	Positive charged surface: 356.641	Negative charged surface: 323.961	Volume: 358.125
Hydrophobic surface: 583.646	Hydrophilic surface: 108.027

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.