MMsINC Database Search


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

MMsINC code: MMs01697652

Type: Neutral
Formula: C₁₅H₂₁NO₄S

SMILES:

S(=O)(=O)(N1CCCCCCC1)c1cc2OCCOc2cc1

InChI:

InChI=1/C15H21NO4S/c17-21(18,16-8-4-2-1-3-5-9-16)13-6-7-14-15(12-13)20-11-10-19-14/h6-7,12H,1-5,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1607 kcal/mol

Physical Properties
Molecular Weight: 311.402 g/mol	logS: -3.01918	SlogP: 2.4126	Reactive groups: 0

Topological Properties
Globularity: 0.0723154	Sterimol/B1: 2.65404	Sterimol/B2: 3.15509	Sterimol/B3: 4.05505
Sterimol/B4: 6.31603	Sterimol/L: 15.2603

Surface and Volume Properties
Accessible surface: 501.733	Positive charged surface: 358.928	Negative charged surface: 142.805	Volume: 284.125
Hydrophobic surface: 440.812	Hydrophilic surface: 60.921

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.