MMsINC Database Search


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

MMsINC code: MMs00516897

Type: Neutral
Formula: C₁₇H₁₈ClFN₂O₂S

SMILES:

Clc1cc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(cc1)C

InChI:

InChI=1/C17H18ClFN2O2S/c1-13-2-3-14(18)12-17(13)20-8-10-21(11-9-20)24(22,23)16-6-4-15(19)5-7-16/h2-7,12H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.18 kcal/mol

Physical Properties
Molecular Weight: 368.86 g/mol	logS: -4.35877	SlogP: 3.29842	Reactive groups: 0

Topological Properties
Globularity: 0.0954658	Sterimol/B1: 2.17545	Sterimol/B2: 3.57208	Sterimol/B3: 3.76199
Sterimol/B4: 7.45476	Sterimol/L: 16.9725

Surface and Volume Properties
Accessible surface: 573.195	Positive charged surface: 289.085	Negative charged surface: 284.111	Volume: 320.125
Hydrophobic surface: 509.361	Hydrophilic surface: 63.834

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.