MMsINC Database Search


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MMsINC code: MMs03249246

Type: Ionized
Formula: C₁₅H₁₄NO₅S-

SMILES:

S(=O)(=O)(NC(C(=O)[O-])c1ccc(O)cc1)c1ccc(cc1)C

InChI:

InChI=1/C15H15NO5S/c1-10-2-8-13(9-3-10)22(20,21)16-14(15(18)19)11-4-6-12(17)7-5-11/h2-9,14,16-17H,1H3,(H,18,19)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8207 kcal/mol

Physical Properties
Molecular Weight: 320.345 g/mol	logS: -3.35902	SlogP: 0.56562	Reactive groups: 0

Topological Properties
Globularity: 0.269288	Sterimol/B1: 3.52628	Sterimol/B2: 4.05958	Sterimol/B3: 5.11868
Sterimol/B4: 5.87707	Sterimol/L: 12.7332

Surface and Volume Properties
Accessible surface: 479.252	Positive charged surface: 251.013	Negative charged surface: 228.24	Volume: 278.5
Hydrophobic surface: 283.234	Hydrophilic surface: 196.018

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03249245
PUBCHEM-ZINC05363426