MMsINC Database Search


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MMsINC code: MMs01274658

Type: Ionized
Formula: C₁₅H₁₄NO₄S-

SMILES:

S(=O)(=O)(NCc1ccccc1)c1cc(C(=O)[O-])c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9618 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -3.69453	SlogP: 1.10342	Reactive groups: 0

Topological Properties
Globularity: 0.127262	Sterimol/B1: 2.86878	Sterimol/B2: 2.97415	Sterimol/B3: 4.8287
Sterimol/B4: 6.54019	Sterimol/L: 15.2797

Surface and Volume Properties
Accessible surface: 519.06	Positive charged surface: 242.453	Negative charged surface: 276.607	Volume: 274
Hydrophobic surface: 355.691	Hydrophilic surface: 163.369

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:

MMs01274657
ENAMINE-ZINC02649902