MMsINC Database Search


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MMsINC code: MMs00098625

Type: Neutral
Formula: C₁₇H₁₄N₂O₃S

SMILES:

s1cc(nc1Nc1ccc(cc1)C(O)=O)-c1ccc(OC)cc1

InChI:

InChI=1/C17H14N2O3S/c1-22-14-8-4-11(5-9-14)15-10-23-17(19-15)18-13-6-2-12(3-7-13)16(20)21/h2-10H,1H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7584 kcal/mol

Physical Properties
Molecular Weight: 326.376 g/mol	logS: -4.89153	SlogP: 4.2605	Reactive groups: 0

Topological Properties
Globularity: 0.0102472	Sterimol/B1: 2.68467	Sterimol/B2: 2.73347	Sterimol/B3: 3.30569
Sterimol/B4: 4.5478	Sterimol/L: 20.0239

Surface and Volume Properties
Accessible surface: 566.324	Positive charged surface: 327.978	Negative charged surface: 238.346	Volume: 297.75
Hydrophobic surface: 419.559	Hydrophilic surface: 146.765

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00098626
ASINEX-ZINC00246714