MMsINC Database Search


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

MMsINC code: MMs00257603

Type: Neutral
Formula: C₁₅H₁₇NO₄S

SMILES:

S(C1CC(=O)N(CCCC)C1=O)c1ccccc1C(O)=O

InChI:

InChI=1/C15H17NO4S/c1-2-3-8-16-13(17)9-12(14(16)18)21-11-7-5-4-6-10(11)15(19)20/h4-7,12H,2-3,8-9H2,1H3,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5232 kcal/mol

Physical Properties
Molecular Weight: 307.37 g/mol	logS: -3.90453	SlogP: 2.4045	Reactive groups: 0

Topological Properties
Globularity: 0.0731121	Sterimol/B1: 3.24749	Sterimol/B2: 3.51618	Sterimol/B3: 3.67111
Sterimol/B4: 6.40846	Sterimol/L: 15.8349

Surface and Volume Properties
Accessible surface: 532.86	Positive charged surface: 333.131	Negative charged surface: 199.73	Volume: 278
Hydrophobic surface: 342.706	Hydrophilic surface: 190.154

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00257604
ASINEX-ZINC01793012