MMsINC Database Search


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MMsINC code: MMs00487776

Type: Ionized
Formula: C₁₅H₁₄NO₄S-

SMILES:

s1cccc1C(=O)NC(CC(=O)[O-])c1ccc(OC)cc1

InChI:

InChI=1/C15H15NO4S/c1-20-11-6-4-10(5-7-11)12(9-14(17)18)16-15(19)13-3-2-8-21-13/h2-8,12H,9H2,1H3,(H,16,19)(H,17,18)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4753 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -3.29417	SlogP: 1.4633	Reactive groups: 0

Topological Properties
Globularity: 0.100595	Sterimol/B1: 2.86232	Sterimol/B2: 2.9562	Sterimol/B3: 4.38085
Sterimol/B4: 7.67412	Sterimol/L: 15.7559

Surface and Volume Properties
Accessible surface: 537.534	Positive charged surface: 275.573	Negative charged surface: 261.961	Volume: 275.875
Hydrophobic surface: 406.275	Hydrophilic surface: 131.259

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

Parent related molecule:

MMs00487775
CHEMBLOCK-ZINC00037031