MMsINC Database Search


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MMsINC code: MMs00130886

Type: Neutral
Formula: C₁₅H₁₄N₂O₄S

SMILES:

S(CC(=O)Nc1ccccc1OC)c1ncccc1C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.477 kcal/mol

Physical Properties
Molecular Weight: 318.353 g/mol	logS: -3.47561	SlogP: 2.5192	Reactive groups: 0

Topological Properties
Globularity: 0.0151608	Sterimol/B1: 2.35681	Sterimol/B2: 2.53967	Sterimol/B3: 3.27105
Sterimol/B4: 7.22636	Sterimol/L: 16.1919

Surface and Volume Properties
Accessible surface: 554.45	Positive charged surface: 373.792	Negative charged surface: 180.658	Volume: 281.125
Hydrophobic surface: 386.545	Hydrophilic surface: 167.905

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00130887
ASINEX-ZINC00415182