MMsINC Database Search


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MMsINC code: MMs02786234

Type: Ionized
Formula: C₁₉H₁₄NO₅S-

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)[O-])c1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C19H15NO5S/c21-19(22)14-6-8-15(9-7-14)20-26(23,24)18-12-10-17(11-13-18)25-16-4-2-1-3-5-16/h1-13,20H,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9224 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -5.05928	SlogP: 2.6432	Reactive groups: 0

Topological Properties
Globularity: 0.116863	Sterimol/B1: 3.44368	Sterimol/B2: 4.78555	Sterimol/B3: 5.09577
Sterimol/B4: 6.91151	Sterimol/L: 14.5344

Surface and Volume Properties
Accessible surface: 583.645	Positive charged surface: 278.529	Negative charged surface: 305.115	Volume: 325.375
Hydrophobic surface: 409.051	Hydrophilic surface: 174.594

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:

MMs02786233
PUBCHEM-ZINC01196019