MMsINC Database Search


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

MMsINC code: MMs03636862

Type: Neutral
Formula: C₁₈H₂₂N₂O₂S

SMILES:

s1cc(cc1C(N1CCCC1C(O)=O)c1ncc(cc1)CC)C

InChI:

InChI=1/C18H22N2O2S/c1-3-13-6-7-14(19-10-13)17(16-9-12(2)11-23-16)20-8-4-5-15(20)18(21)22/h6-7,9-11,15,17H,3-5,8H2,1-2H3,(H,21,22)/t15-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.888 kcal/mol

Physical Properties
Molecular Weight: 330.452 g/mol	logS: -3.11006	SlogP: 3.74779	Reactive groups: 0

Topological Properties
Globularity: 0.1351	Sterimol/B1: 3.97033	Sterimol/B2: 4.04773	Sterimol/B3: 5.28299
Sterimol/B4: 6.82972	Sterimol/L: 14.5874

Surface and Volume Properties
Accessible surface: 559.673	Positive charged surface: 375.332	Negative charged surface: 184.342	Volume: 318.625
Hydrophobic surface: 479.424	Hydrophilic surface: 80.249

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.