MMsINC Database Search


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

MMsINC code: MMs00444692

Type: Neutral
Formula: C₁₇H₂₂N₂O₃S₂

SMILES:

s1cc(S(=O)(=O)N(Cc2ccccc2)C)cc1C(=O)NC(CC)C

InChI:

InChI=1/C17H22N2O3S2/c1-4-13(2)18-17(20)16-10-15(12-23-16)24(21,22)19(3)11-14-8-6-5-7-9-14/h5-10,12-13H,4,11H2,1-3H3,(H,18,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2318 kcal/mol

Physical Properties
Molecular Weight: 366.506 g/mol	logS: -3.87533	SlogP: 3.3635	Reactive groups: 0

Topological Properties
Globularity: 0.0814164	Sterimol/B1: 3.68153	Sterimol/B2: 3.68908	Sterimol/B3: 3.92307
Sterimol/B4: 6.96659	Sterimol/L: 15.2077

Surface and Volume Properties
Accessible surface: 573.125	Positive charged surface: 323.297	Negative charged surface: 249.828	Volume: 338.125
Hydrophobic surface: 437.063	Hydrophilic surface: 136.062

Pharmacophoric Properties
Hydrogen bond donors: 1	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.