MMsINC Database Search


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

MMsINC code: MMs03070513

Type: Neutral
Formula: C₁₈H₂₁NO₂S

SMILES:

s1cc(cc1)C(N1CCCCC1C(O)=O)c1cc(ccc1)C

InChI:

InChI=1/C18H21NO2S/c1-13-5-4-6-14(11-13)17(15-8-10-22-12-15)19-9-3-2-7-16(19)18(20)21/h4-6,8,10-12,16-17H,2-3,7,9H2,1H3,(H,20,21)/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.628 kcal/mol

Physical Properties
Molecular Weight: 315.437 g/mol	logS: -3.90189	SlogP: 4.18052	Reactive groups: 0

Topological Properties
Globularity: 0.249856	Sterimol/B1: 2.40489	Sterimol/B2: 4.92536	Sterimol/B3: 5.91313
Sterimol/B4: 6.94495	Sterimol/L: 12.4004

Surface and Volume Properties
Accessible surface: 526.057	Positive charged surface: 321.177	Negative charged surface: 204.879	Volume: 304.75
Hydrophobic surface: 467.378	Hydrophilic surface: 58.679

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.