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MMsINC code: MMs02109197

Type: Neutral
Formula: C₁₄H₁₂N₂O₃S

SMILES:

S(c1ccccc1C(O)=O)c1ccc(nc1)NC(=O)C

InChI:

InChI=1/C14H12N2O3S/c1-9(17)16-13-7-6-10(8-15-13)20-12-5-3-2-4-11(12)14(18)19/h2-8H,1H3,(H,18,19)(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5146 kcal/mol

Physical Properties
Molecular Weight: 288.327 g/mol	logS: -3.46211	SlogP: 2.8894	Reactive groups: 0

Topological Properties
Globularity: 0.0637888	Sterimol/B1: 2.93207	Sterimol/B2: 4.04631	Sterimol/B3: 4.46354
Sterimol/B4: 4.79069	Sterimol/L: 15.9563

Surface and Volume Properties
Accessible surface: 501.945	Positive charged surface: 297.043	Negative charged surface: 204.902	Volume: 255.75
Hydrophobic surface: 326.26	Hydrophilic surface: 175.685

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

MMs02109198
KEYORGANICS-ZINC01405775