MMsINC Database Search


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

MMsINC code: MMs00983175

Type: Neutral
Formula: C₁₈H₂₁NO₂S

SMILES:

s1c2-c3c(OCc2cc1C(=O)NCCC(C)C)cccc3C

InChI:

InChI=1/C18H21NO2S/c1-11(2)7-8-19-18(20)15-9-13-10-21-14-6-4-5-12(3)16(14)17(13)22-15/h4-6,9,11H,7-8,10H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6274 kcal/mol

Physical Properties
Molecular Weight: 315.437 g/mol	logS: -5.93898	SlogP: 4.65822	Reactive groups: 0

Topological Properties
Globularity: 0.02063	Sterimol/B1: 2.31995	Sterimol/B2: 2.96378	Sterimol/B3: 3.30981
Sterimol/B4: 7.55002	Sterimol/L: 17.9943

Surface and Volume Properties
Accessible surface: 579.462	Positive charged surface: 367.532	Negative charged surface: 211.93	Volume: 306.875
Hydrophobic surface: 467.855	Hydrophilic surface: 111.607

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.