MMsINC Database Search


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MMsINC code: MMs01943713

Type: Ionized
Formula: C₁₆H₁₄NO₄S-

SMILES:

s1cc(c2CCCCc12)C(=O)Nc1cc(O)c(cc1)C(=O)[O-]

InChI:

InChI=1/C16H15NO4S/c18-13-7-9(5-6-11(13)16(20)21)17-15(19)12-8-22-14-4-2-1-3-10(12)14/h5-8,18H,1-4H2,(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.0389 kcal/mol

Physical Properties
Molecular Weight: 316.357 g/mol	logS: -3.96533	SlogP: 1.94824	Reactive groups: 0

Topological Properties
Globularity: 0.024528	Sterimol/B1: 2.37277	Sterimol/B2: 2.86763	Sterimol/B3: 3.78524
Sterimol/B4: 5.90761	Sterimol/L: 17.0299

Surface and Volume Properties
Accessible surface: 517.59	Positive charged surface: 278.913	Negative charged surface: 238.677	Volume: 278.625
Hydrophobic surface: 372.612	Hydrophilic surface: 144.978

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01943712
IBS-ZINC05350767