MMsINC Database Search


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

MMsINC code: MMs02938656

Type: Neutral
Formula: C₁₇H₂₆N₂O₃S

SMILES:

S(=O)(=O)(NCCC)c1ccc(cc1)CCC(=O)NC1CCCC1

InChI:

InChI=1/C17H26N2O3S/c1-2-13-18-23(21,22)16-10-7-14(8-11-16)9-12-17(20)19-15-5-3-4-6-15/h7-8,10-11,15,18H,2-6,9,12-13H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.78967 kcal/mol

Physical Properties
Molecular Weight: 338.472 g/mol	logS: -2.79728	SlogP: 2.36627	Reactive groups: 0

Topological Properties
Globularity: 0.0372932	Sterimol/B1: 2.06903	Sterimol/B2: 3.00219	Sterimol/B3: 4.49861
Sterimol/B4: 7.05835	Sterimol/L: 20.1653

Surface and Volume Properties
Accessible surface: 635.933	Positive charged surface: 425.695	Negative charged surface: 210.238	Volume: 330.625
Hydrophobic surface: 489.997	Hydrophilic surface: 145.936

Pharmacophoric Properties
Hydrogen bond donors: 2	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.