MMsINC Database Search


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

MMsINC code: MMs02650665

Type: Neutral
Formula: C₁₈H₂₁NO₂S

SMILES:

S(=O)(=O)(Nc1ccccc1)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C18H21NO2S/c20-22(21,19-17-9-5-2-6-10-17)18-13-11-16(12-14-18)15-7-3-1-4-8-15/h2,5-6,9-15,19H,1,3-4,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2109 kcal/mol

Physical Properties
Molecular Weight: 315.437 g/mol	logS: -5.9947	SlogP: 4.5351	Reactive groups: 0

Topological Properties
Globularity: 0.107506	Sterimol/B1: 2.48208	Sterimol/B2: 3.35373	Sterimol/B3: 4.2707
Sterimol/B4: 7.84498	Sterimol/L: 14.5904

Surface and Volume Properties
Accessible surface: 555.416	Positive charged surface: 342.821	Negative charged surface: 212.595	Volume: 304.5
Hydrophobic surface: 474.263	Hydrophilic surface: 81.153

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.