MMsINC Database Search


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

MMsINC code: MMs02335222

Type: Neutral
Formula: C₁₇H₂₁NO₂S

SMILES:

S(=O)(=O)(NCCCCc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C17H21NO2S/c1-15-10-12-17(13-11-15)21(19,20)18-14-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,10-13,18H,5-6,9,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.885 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -4.24314	SlogP: 3.29619	Reactive groups: 0

Topological Properties
Globularity: 0.0644877	Sterimol/B1: 2.30969	Sterimol/B2: 3.33141	Sterimol/B3: 3.93675
Sterimol/B4: 8.00293	Sterimol/L: 16.7352

Surface and Volume Properties
Accessible surface: 581.647	Positive charged surface: 337.927	Negative charged surface: 243.72	Volume: 302.875
Hydrophobic surface: 499.452	Hydrophilic surface: 82.195

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.