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MMsINC code: MMs00412487

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S

SMILES:

S1CCN(CC1)C(=O)/C(/NC(=O)c1ccccc1)=C\c1occc1

InChI:

InChI=1/C18H18N2O3S/c21-17(14-5-2-1-3-6-14)19-16(13-15-7-4-10-23-15)18(22)20-8-11-24-12-9-20/h1-7,10,13H,8-9,11-12H2,(H,19,21)/b16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.039 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -4.82915	SlogP: 2.6259	Reactive groups: 0

Topological Properties
Globularity: 0.0864034	Sterimol/B1: 3.52623	Sterimol/B2: 3.98617	Sterimol/B3: 4.31382
Sterimol/B4: 9.37761	Sterimol/L: 14.7767

Surface and Volume Properties
Accessible surface: 572.726	Positive charged surface: 323.992	Negative charged surface: 248.733	Volume: 317.625
Hydrophobic surface: 483.481	Hydrophilic surface: 89.245

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.