MMsINC Database Search


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

MMsINC code: MMs01611556

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S₂

SMILES:

S1CCC(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c2c1cccc2

InChI:

InChI=1/C18H20N2O3S2/c1-20(2)25(22,23)14-9-7-13(8-10-14)18(21)19-16-11-12-24-17-6-4-3-5-15(16)17/h3-10,16H,11-12H2,1-2H3,(H,19,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1726 kcal/mol

Physical Properties
Molecular Weight: 376.501 g/mol	logS: -4.58448	SlogP: 2.9993	Reactive groups: 0

Topological Properties
Globularity: 0.0838291	Sterimol/B1: 1.969	Sterimol/B2: 4.94172	Sterimol/B3: 5.19772
Sterimol/B4: 6.23152	Sterimol/L: 16.7251

Surface and Volume Properties
Accessible surface: 603.818	Positive charged surface: 363.066	Negative charged surface: 240.752	Volume: 339.125
Hydrophobic surface: 479.466	Hydrophilic surface: 124.352

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.