MMsINC Database Search


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MMsINC code: MMs01468010

Type: Neutral
Formula: C₁₈H₁₉NO₅S

SMILES:

S(=O)(=O)(NCCC(OCC(=O)c1ccccc1)=O)c1ccc(cc1)C

InChI:

InChI=1/C18H19NO5S/c1-14-7-9-16(10-8-14)25(22,23)19-12-11-18(21)24-13-17(20)15-5-3-2-4-6-15/h2-10,19H,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0753 kcal/mol

Physical Properties
Molecular Weight: 361.418 g/mol	logS: -4.08612	SlogP: 2.08952	Reactive groups: 1

Topological Properties
Globularity: 0.0327566	Sterimol/B1: 2.30208	Sterimol/B2: 2.67652	Sterimol/B3: 4.79598
Sterimol/B4: 8.08644	Sterimol/L: 19.4941

Surface and Volume Properties
Accessible surface: 638.307	Positive charged surface: 347.216	Negative charged surface: 291.091	Volume: 326.875
Hydrophobic surface: 479.287	Hydrophilic surface: 159.02

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.