MMsINC Database Search


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MMsINC code: MMs00559695

Type: Neutral
Formula: C₁₈H₂₁NO₅S

SMILES:

S(=O)(=O)(NC(CC(O)=O)c1ccc(OCC)cc1)Cc1ccccc1

InChI:

InChI=1/C18H21NO5S/c1-2-24-16-10-8-15(9-11-16)17(12-18(20)21)19-25(22,23)13-14-6-4-3-5-7-14/h3-11,17,19H,2,12-13H2,1H3,(H,20,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5095 kcal/mol

Physical Properties
Molecular Weight: 363.434 g/mol	logS: -3.19015	SlogP: 3.0826	Reactive groups: 0

Topological Properties
Globularity: 0.0805183	Sterimol/B1: 3.15547	Sterimol/B2: 4.06458	Sterimol/B3: 4.32638
Sterimol/B4: 8.7371	Sterimol/L: 17.4917

Surface and Volume Properties
Accessible surface: 614.195	Positive charged surface: 366.304	Negative charged surface: 247.891	Volume: 330.5
Hydrophobic surface: 443.532	Hydrophilic surface: 170.663

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00559696
CHEMBLOCK-ZINC04581522