MMsINC Database Search


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

MMsINC code: MMs00983114

Type: Neutral
Formula: C₁₈H₂₁NO₂S

SMILES:

s1c2-c3c(OCc2cc1C(=O)N(CCCC)C)cccc3C

InChI:

InChI=1/C18H21NO2S/c1-4-5-9-19(3)18(20)15-10-13-11-21-14-8-6-7-12(2)16(14)17(13)22-15/h6-8,10H,4-5,9,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.226 kcal/mol

Physical Properties
Molecular Weight: 315.437 g/mol	logS: -5.31777	SlogP: 4.75442	Reactive groups: 0

Topological Properties
Globularity: 0.0344913	Sterimol/B1: 2.28276	Sterimol/B2: 4.39991	Sterimol/B3: 4.95041
Sterimol/B4: 5.08666	Sterimol/L: 18.261

Surface and Volume Properties
Accessible surface: 564.083	Positive charged surface: 384.778	Negative charged surface: 179.305	Volume: 306.75
Hydrophobic surface: 486.582	Hydrophilic surface: 77.501

Pharmacophoric Properties
Hydrogen bond donors: 0	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.