MMsINC Database Search


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

MMsINC code: MMs00444306

Type: Neutral
Formula: C₁₄H₂₂N₂O₃S₂

SMILES:

s1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)NC(CC)C

InChI:

InChI=1/C14H22N2O3S2/c1-3-11(2)15-14(17)13-9-12(10-20-13)21(18,19)16-7-5-4-6-8-16/h9-11H,3-8H2,1-2H3,(H,15,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.1042 kcal/mol

Physical Properties
Molecular Weight: 330.473 g/mol	logS: -2.86158	SlogP: 2.451	Reactive groups: 0

Topological Properties
Globularity: 0.0825913	Sterimol/B1: 2.06441	Sterimol/B2: 3.49306	Sterimol/B3: 4.59959
Sterimol/B4: 6.55659	Sterimol/L: 16.3648

Surface and Volume Properties
Accessible surface: 567.772	Positive charged surface: 346.469	Negative charged surface: 221.304	Volume: 301.875
Hydrophobic surface: 436.864	Hydrophilic surface: 130.908

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.