MMsINC Database Search


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

MMsINC code: MMs00486024

Type: Neutral
Formula: C₁₈H₂₃NO₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1c2c(cccc2)c(OCC)cc1

InChI:

InChI=1/C18H23NO3S/c1-3-22-17-8-9-18(16-7-5-4-6-15(16)17)23(20,21)19-12-10-14(2)11-13-19/h4-9,14H,3,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3822 kcal/mol

Physical Properties
Molecular Weight: 333.452 g/mol	logS: -4.82328	SlogP: 3.6591	Reactive groups: 0

Topological Properties
Globularity: 0.0810246	Sterimol/B1: 2.54262	Sterimol/B2: 3.68088	Sterimol/B3: 3.77674
Sterimol/B4: 9.77327	Sterimol/L: 13.1575

Surface and Volume Properties
Accessible surface: 563.409	Positive charged surface: 360.943	Negative charged surface: 191.075	Volume: 318.5
Hydrophobic surface: 468.014	Hydrophilic surface: 95.395

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.