MMsINC Database Search


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

MMsINC code: MMs02685493

Type: Neutral
Formula: C₁₇H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1C(=O)N1CCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C17H24N2O3S/c1-14-7-9-15(10-8-14)23(21,22)19-13-5-6-16(19)17(20)18-11-3-2-4-12-18/h7-10,16H,2-6,11-13H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8871 kcal/mol

Physical Properties
Molecular Weight: 336.456 g/mol	logS: -3.14547	SlogP: 2.16062	Reactive groups: 0

Topological Properties
Globularity: 0.12476	Sterimol/B1: 2.35065	Sterimol/B2: 3.08289	Sterimol/B3: 5.24643
Sterimol/B4: 8.17363	Sterimol/L: 15.0735

Surface and Volume Properties
Accessible surface: 567.984	Positive charged surface: 382.512	Negative charged surface: 185.472	Volume: 319.125
Hydrophobic surface: 506.836	Hydrophilic surface: 61.148

Pharmacophoric Properties
Hydrogen bond donors: 0	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.