MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02007963

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S

SMILES:

s1cccc1CC(=O)NCCC1=Cc2c(NC1=O)cc(cc2)C

InChI:

InChI=1/C18H18N2O2S/c1-12-4-5-13-10-14(18(22)20-16(13)9-12)6-7-19-17(21)11-15-3-2-8-23-15/h2-5,8-10H,6-7,11H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4747 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -4.38923	SlogP: 3.14099	Reactive groups: 0

Topological Properties
Globularity: 0.0610951	Sterimol/B1: 2.87539	Sterimol/B2: 3.36973	Sterimol/B3: 4.63054
Sterimol/B4: 5.20724	Sterimol/L: 19.1841

Surface and Volume Properties
Accessible surface: 599.147	Positive charged surface: 346.034	Negative charged surface: 253.113	Volume: 310.875
Hydrophobic surface: 494.421	Hydrophilic surface: 104.726

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.