MMsINC Database Search


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

MMsINC code: MMs00264350

Type: Neutral
Formula: C₁₇H₁₉NO₄S

SMILES:

s1cc(-c2ccc(OC)cc2)c(C(O)=O)c1NC(=O)CCCC

InChI:

InChI=1/C17H19NO4S/c1-3-4-5-14(19)18-16-15(17(20)21)13(10-23-16)11-6-8-12(22-2)9-7-11/h6-10H,3-5H2,1-2H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4621 kcal/mol

Physical Properties
Molecular Weight: 333.408 g/mol	logS: -5.23771	SlogP: 4.2506	Reactive groups: 0

Topological Properties
Globularity: 0.0195481	Sterimol/B1: 2.60763	Sterimol/B2: 3.8168	Sterimol/B3: 4.33545
Sterimol/B4: 4.68586	Sterimol/L: 20.6122

Surface and Volume Properties
Accessible surface: 596.325	Positive charged surface: 377.257	Negative charged surface: 219.068	Volume: 309.25
Hydrophobic surface: 449.184	Hydrophilic surface: 147.141

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

MMs00264351
ASINEX-ZINC02158359