MMsINC Database Search


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MMsINC code: MMs00836448

Type: Ionized
Formula: C₁₅H₁₄NO₄S-

SMILES:

S(=O)(=O)(N(CC(=O)[O-])c1cc(ccc1)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.474 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -3.85251	SlogP: 0.94022	Reactive groups: 0

Topological Properties
Globularity: 0.164621	Sterimol/B1: 3.56154	Sterimol/B2: 4.60979	Sterimol/B3: 4.92124
Sterimol/B4: 6.47388	Sterimol/L: 13.4185

Surface and Volume Properties
Accessible surface: 494.829	Positive charged surface: 245.925	Negative charged surface: 248.904	Volume: 275.125
Hydrophobic surface: 366.082	Hydrophilic surface: 128.747

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00836447
CHEMDIV-ZINC00182826