MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00415732

Type: Neutral
Formula: C₂₀H₂₁NO₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)c1ccc(cc1)C)c1ccccc1C(O)=O

InChI:

InChI=1/C20H21NO5S/c1-14-6-8-15(9-7-14)19(22)16-10-12-21(13-11-16)27(25,26)18-5-3-2-4-17(18)20(23)24/h2-9,16H,10-13H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.129 kcal/mol

Physical Properties
Molecular Weight: 387.456 g/mol	logS: -4.14987	SlogP: 2.97682	Reactive groups: 0

Topological Properties
Globularity: 0.0384464	Sterimol/B1: 3.448	Sterimol/B2: 3.6486	Sterimol/B3: 4.11799
Sterimol/B4: 5.83388	Sterimol/L: 18.941

Surface and Volume Properties
Accessible surface: 618.639	Positive charged surface: 353.756	Negative charged surface: 264.883	Volume: 349.25
Hydrophobic surface: 471.005	Hydrophilic surface: 147.634

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00415733
ASINEX-ZINC04966919