MMsINC Database Search


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

MMsINC code: MMs00836825

Type: Neutral
Formula: C₁₇H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2cc(NC(=O)C)ccc12)c1ccc(cc1)C

InChI:

InChI=1/C17H18N2O3S/c1-12-3-6-16(7-4-12)23(21,22)19-10-9-14-11-15(18-13(2)20)5-8-17(14)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)=73.0469 kcal/mol

Physical Properties
Molecular Weight: 330.408 g/mol	logS: -3.98954	SlogP: 2.70479	Reactive groups: 0

Topological Properties
Globularity: 0.0839345	Sterimol/B1: 2.40544	Sterimol/B2: 2.44392	Sterimol/B3: 5.81525
Sterimol/B4: 7.22443	Sterimol/L: 16.9941

Surface and Volume Properties
Accessible surface: 564.955	Positive charged surface: 326.94	Negative charged surface: 238.015	Volume: 303.375
Hydrophobic surface: 459.371	Hydrophilic surface: 105.584

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.