MMsINC Database Search


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MMsINC code: MMs00557221

Type: Ionized
Formula: C₁₇H₁₈NO₄S-

SMILES:

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

InChI:

InChI=1/C17H19NO4S/c1-12(2)14-5-9-16(10-6-14)23(21,22)18-15-7-3-13(4-8-15)11-17(19)20/h3-10,12,18H,11H2,1-2H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4519 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -4.8424	SlogP: 1.90317	Reactive groups: 0

Topological Properties
Globularity: 0.11423	Sterimol/B1: 2.84083	Sterimol/B2: 3.70534	Sterimol/B3: 4.49474
Sterimol/B4: 7.04614	Sterimol/L: 15.7223

Surface and Volume Properties
Accessible surface: 568.695	Positive charged surface: 308.523	Negative charged surface: 260.173	Volume: 309.625
Hydrophobic surface: 355.706	Hydrophilic surface: 212.989

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:

MMs00557220
CHEMBLOCK-ZINC04569010