MMsINC Database Search


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MMsINC code: MMs01228868

Type: Ionized
Formula: C₁₄H₁₂NO₄S-

SMILES:

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

InChI:

InChI=1/C14H13NO4S/c1-10-5-7-12(8-6-10)15-20(18,19)13-4-2-3-11(9-13)14(16)17/h2-9,15H,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.741 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -3.75049	SlogP: 1.15932	Reactive groups: 0

Topological Properties
Globularity: 0.136757	Sterimol/B1: 2.67467	Sterimol/B2: 3.42079	Sterimol/B3: 3.7888
Sterimol/B4: 6.58469	Sterimol/L: 14.0591

Surface and Volume Properties
Accessible surface: 485.834	Positive charged surface: 227.813	Negative charged surface: 258.021	Volume: 257.25
Hydrophobic surface: 311.663	Hydrophilic surface: 174.171

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:

MMs01228867
ENAMINE-ZINC00360775