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MMsINC code: MMs03391580

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.674 kcal/mol

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

Topological Properties
Globularity: 0.130471	Sterimol/B1: 2.5399	Sterimol/B2: 3.6561	Sterimol/B3: 3.85538
Sterimol/B4: 9.02462	Sterimol/L: 14.0591

Surface and Volume Properties
Accessible surface: 535.661	Positive charged surface: 289.01	Negative charged surface: 246.651	Volume: 284.125
Hydrophobic surface: 386.328	Hydrophilic surface: 149.333

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

MMs03391581
PUBCHEM-ZINC05799951