MMsINC Database Search


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MMsINC code: MMs01292846

Type: Ionized
Formula: C₁₅H₁₄NO₄S-

SMILES:

S(=O)(=O)(Nc1ccc(cc1C)C)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C15H15NO4S/c1-10-6-7-14(11(2)8-10)16-21(19,20)13-5-3-4-12(9-13)15(17)18/h3-9,16H,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.489 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -3.91096	SlogP: 1.46774	Reactive groups: 0

Topological Properties
Globularity: 0.329186	Sterimol/B1: 3.98659	Sterimol/B2: 4.84185	Sterimol/B3: 5.25367
Sterimol/B4: 5.8548	Sterimol/L: 12.2741

Surface and Volume Properties
Accessible surface: 490.281	Positive charged surface: 237.906	Negative charged surface: 252.376	Volume: 273.75
Hydrophobic surface: 329.196	Hydrophilic surface: 161.085

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:

MMs01292845
ENAMINE-ZINC03166616