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MMsINC code: MMs02740472

Type: Neutral
Formula: C₁₅H₁₄N₂O₂S

SMILES:

S=C(Nc1cc(ccc1)C)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C15H14N2O2S/c1-10-3-2-4-13(9-10)17-15(20)16-12-7-5-11(6-8-12)14(18)19/h2-9H,1H3,(H,18,19)(H2,16,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.348 kcal/mol

Physical Properties
Molecular Weight: 286.355 g/mol	logS: -4.91201	SlogP: 3.50212	Reactive groups: 0

Topological Properties
Globularity: 0.02432	Sterimol/B1: 2.01596	Sterimol/B2: 2.49977	Sterimol/B3: 3.08769
Sterimol/B4: 6.7574	Sterimol/L: 15.9295

Surface and Volume Properties
Accessible surface: 514.752	Positive charged surface: 289.476	Negative charged surface: 225.276	Volume: 265
Hydrophobic surface: 336.446	Hydrophilic surface: 178.306

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

MMs02740473
PUBCHEM-ZINC00874363