MMsINC Database Search


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MMsINC code: MMs01306674

Type: Ionized
Formula: C₁₅H₁₄NO₅S-

SMILES:

S(=O)(=O)(Nc1ccc(OCC)cc1)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C15H15NO5S/c1-2-21-13-8-6-12(7-9-13)16-22(19,20)14-5-3-4-11(10-14)15(17)18/h3-10,16H,2H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3693 kcal/mol

Physical Properties
Molecular Weight: 320.345 g/mol	logS: -3.65416	SlogP: 1.2496	Reactive groups: 0

Topological Properties
Globularity: 0.107147	Sterimol/B1: 3.28254	Sterimol/B2: 3.58925	Sterimol/B3: 3.78698
Sterimol/B4: 6.31919	Sterimol/L: 15.5741

Surface and Volume Properties
Accessible surface: 531.113	Positive charged surface: 277.216	Negative charged surface: 253.896	Volume: 279.25
Hydrophobic surface: 328.355	Hydrophilic surface: 202.758

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01306673
ENAMINE-ZINC03208031