MMsINC Database Search


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

MMsINC code: MMs02032527

Type: Neutral
Formula: C₁₇H₁₆N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc2CC(=O)N3CCCc(c1)c23)c1ccccc1

InChI:

InChI=1/C17H16N2O3S/c20-16-11-13-10-14(9-12-5-4-8-19(16)17(12)13)18-23(21,22)15-6-2-1-3-7-15/h1-3,6-7,9-10,18H,4-5,8,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6068 kcal/mol

Physical Properties
Molecular Weight: 328.392 g/mol	logS: -3.71233	SlogP: 2.32264	Reactive groups: 0

Topological Properties
Globularity: 0.15766	Sterimol/B1: 2.64151	Sterimol/B2: 3.04505	Sterimol/B3: 4.96267
Sterimol/B4: 6.5502	Sterimol/L: 13.6079

Surface and Volume Properties
Accessible surface: 527.665	Positive charged surface: 330.414	Negative charged surface: 197.251	Volume: 293.875
Hydrophobic surface: 396.466	Hydrophilic surface: 131.199

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.