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MMsINC code: MMs03391571

Type: Ionized
Formula: C₁₆H₁₅N₂O₂S-

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)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2201 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -4.73049	SlogP: 1.33417	Reactive groups: 0

Topological Properties
Globularity: 0.126605	Sterimol/B1: 2.56798	Sterimol/B2: 3.34394	Sterimol/B3: 4.4747
Sterimol/B4: 8.97111	Sterimol/L: 13.7195

Surface and Volume Properties
Accessible surface: 532.618	Positive charged surface: 270.579	Negative charged surface: 262.039	Volume: 289.875
Hydrophobic surface: 391.31	Hydrophilic surface: 141.308

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03391570
PUBCHEM-ZINC05799941