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MMsINC code: MMs03391570

Type: Neutral
Formula: C₁₆H₁₆N₂O₂S

SMILES:

S=C(Nc1ccccc1)NC(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C16H16N2O2S/c19-15(20)14(11-12-7-3-1-4-8-12)18-16(21)17-13-9-5-2-6-10-13/h1-10,14H,11H2,(H,19,20)(H2,17,18,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.592 kcal/mol

Physical Properties
Molecular Weight: 300.382 g/mol	logS: -4.47004	SlogP: 2.66887	Reactive groups: 0

Topological Properties
Globularity: 0.102501	Sterimol/B1: 2.52984	Sterimol/B2: 3.36088	Sterimol/B3: 3.97477
Sterimol/B4: 9.17055	Sterimol/L: 13.7601

Surface and Volume Properties
Accessible surface: 540.761	Positive charged surface: 289.958	Negative charged surface: 250.803	Volume: 283.125
Hydrophobic surface: 391.611	Hydrophilic surface: 149.15

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03391571
PUBCHEM-ZINC05799941