MMsINC Database Search


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MMsINC code: MMs00264351

Type: Ionized
Formula: C₁₇H₁₈NO₄S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.308 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -5.49816	SlogP: 2.9159	Reactive groups: 0

Topological Properties
Globularity: 0.0214982	Sterimol/B1: 2.90681	Sterimol/B2: 3.1492	Sterimol/B3: 3.3744
Sterimol/B4: 4.70556	Sterimol/L: 20.7152

Surface and Volume Properties
Accessible surface: 587.36	Positive charged surface: 370.817	Negative charged surface: 216.542	Volume: 310.125
Hydrophobic surface: 450.359	Hydrophilic surface: 137.001

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00264350
ASINEX-ZINC02158359