MMsINC Database Search


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

MMsINC code: MMs00437395

Type: Neutral
Formula: C₁₇H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(C(=O)NC)c(cc1)C

InChI:

InChI=1/C17H18N2O3S/c1-12-7-8-14(11-15(12)17(20)18-2)23(21,22)19-10-9-13-5-3-4-6-16(13)19/h3-8,11H,9-10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2983 kcal/mol

Physical Properties
Molecular Weight: 330.408 g/mol	logS: -3.92622	SlogP: 2.10599	Reactive groups: 0

Topological Properties
Globularity: 0.0980445	Sterimol/B1: 2.50788	Sterimol/B2: 2.56889	Sterimol/B3: 5.42827
Sterimol/B4: 7.3952	Sterimol/L: 15.0479

Surface and Volume Properties
Accessible surface: 545.568	Positive charged surface: 343.187	Negative charged surface: 202.382	Volume: 302.5
Hydrophobic surface: 455.174	Hydrophilic surface: 90.394

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.