MMsINC Database Search


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

MMsINC code: MMs01714625

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N1CCn2c(ccc2)C1C)c1cc(ccc1)C(=O)C

InChI:

InChI=1/C16H18N2O3S/c1-12-16-7-4-8-17(16)9-10-18(12)22(20,21)15-6-3-5-14(11-15)13(2)19/h3-8,11-12H,9-10H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4605 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -2.34481	SlogP: 2.8181	Reactive groups: 0

Topological Properties
Globularity: 0.0661013	Sterimol/B1: 2.37845	Sterimol/B2: 3.03885	Sterimol/B3: 5.31365
Sterimol/B4: 5.96222	Sterimol/L: 15.4607

Surface and Volume Properties
Accessible surface: 520.907	Positive charged surface: 283.62	Negative charged surface: 237.287	Volume: 293
Hydrophobic surface: 385.089	Hydrophilic surface: 135.818

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.