MMsINC Database Search


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

MMsINC code: MMs00551300

Type: Ionized
Formula: C₁₇H₁₈NO₅S-

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)[O-])c1ccc(OCCCC)cc1

InChI:

InChI=1/C17H19NO5S/c1-2-3-12-23-15-8-10-16(11-9-15)24(21,22)18-14-6-4-13(5-7-14)17(19)20/h4-11,18H,2-3,12H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4412 kcal/mol

Physical Properties
Molecular Weight: 348.399 g/mol	logS: -4.37115	SlogP: 2.0298	Reactive groups: 0

Topological Properties
Globularity: 0.0688994	Sterimol/B1: 3.72792	Sterimol/B2: 3.91861	Sterimol/B3: 4.60032
Sterimol/B4: 7.35306	Sterimol/L: 17.4134

Surface and Volume Properties
Accessible surface: 602.313	Positive charged surface: 330.314	Negative charged surface: 271.999	Volume: 316.625
Hydrophobic surface: 402.749	Hydrophilic surface: 199.564

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs00551299
CHEMBLOCK-ZINC04450214