MMsINC Database Search


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MMsINC code: MMs00068159

Type: Ionized
Formula: C₁₅H₁₄NO₅S-

SMILES:

S(=O)(=O)(NCc1ccccc1)c1cc(ccc1OC)C(=O)[O-]

InChI:

InChI=1/C15H15NO5S/c1-21-13-8-7-12(15(17)18)9-14(13)22(19,20)16-10-11-5-3-2-4-6-11/h2-9,16H,10H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.607 kcal/mol

Physical Properties
Molecular Weight: 320.345 g/mol	logS: -3.27099	SlogP: 0.8036	Reactive groups: 0

Topological Properties
Globularity: 0.1431	Sterimol/B1: 2.23713	Sterimol/B2: 4.00583	Sterimol/B3: 4.8309
Sterimol/B4: 8.68893	Sterimol/L: 15.4169

Surface and Volume Properties
Accessible surface: 540.361	Positive charged surface: 277.625	Negative charged surface: 262.737	Volume: 282.75
Hydrophobic surface: 367.534	Hydrophilic surface: 172.827

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:

MMs00068158
ASINEX-ZINC00066503