MMsINC Database Search


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MMsINC code: MMs01361862

Type: Ionized
Formula: C₁₅H₁₄NO₄S-

SMILES:

S(=O)(=O)(N(Cc1ccccc1)C)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C15H15NO4S/c1-16(11-12-6-3-2-4-7-12)21(19,20)14-9-5-8-13(10-14)15(17)18/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)=30.6098 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -3.29619	SlogP: 1.1372	Reactive groups: 0

Topological Properties
Globularity: 0.141681	Sterimol/B1: 2.43202	Sterimol/B2: 3.59306	Sterimol/B3: 5.17077
Sterimol/B4: 6.34362	Sterimol/L: 15.6075

Surface and Volume Properties
Accessible surface: 512.867	Positive charged surface: 252.661	Negative charged surface: 260.206	Volume: 274.875
Hydrophobic surface: 360.706	Hydrophilic surface: 152.161

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:

MMs01361861
ENAMINE-ZINC03307199