MMsINC Database Search


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

MMsINC code: MMs00940280

Type: Neutral
Formula: C₁₈H₁₇NO₅S

SMILES:

S(=O)(=O)(Nc1cc2c(oc(C)c2C(O)=O)cc1)c1ccc(cc1)CC

InChI:

InChI=1/C18H17NO5S/c1-3-12-4-7-14(8-5-12)25(22,23)19-13-6-9-16-15(10-13)17(18(20)21)11(2)24-16/h4-10,19H,3H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4756 kcal/mol

Physical Properties
Molecular Weight: 359.402 g/mol	logS: -5.76398	SlogP: 3.80259	Reactive groups: 0

Topological Properties
Globularity: 0.160591	Sterimol/B1: 2.45559	Sterimol/B2: 3.98747	Sterimol/B3: 5.22805
Sterimol/B4: 7.77663	Sterimol/L: 15.1307

Surface and Volume Properties
Accessible surface: 595.322	Positive charged surface: 314.186	Negative charged surface: 277.132	Volume: 317.5
Hydrophobic surface: 391.654	Hydrophilic surface: 203.668

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00940281
CHEMDIV-ZINC04660892