MMsINC Database Search


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MMsINC code: MMs00130879

Type: Ionized
Formula: C₁₅H₁₃N₂O₄S-

SMILES:

S(CC(=O)Nc1ccc(OC)cc1)c1ncccc1C(=O)[O-]

InChI:

InChI=1/C15H14N2O4S/c1-21-11-6-4-10(5-7-11)17-13(18)9-22-14-12(15(19)20)3-2-8-16-14/h2-8H,9H2,1H3,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7474 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -3.73606	SlogP: 1.1845	Reactive groups: 0

Topological Properties
Globularity: 0.0630626	Sterimol/B1: 2.85963	Sterimol/B2: 4.25058	Sterimol/B3: 5.00408
Sterimol/B4: 5.40734	Sterimol/L: 18.2902

Surface and Volume Properties
Accessible surface: 558.876	Positive charged surface: 322.502	Negative charged surface: 236.374	Volume: 283.875
Hydrophobic surface: 388.62	Hydrophilic surface: 170.256

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

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Parent related molecule:

MMs00130878
ASINEX-ZINC00415176