MMsINC Database Search


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

MMsINC code: MMs01509146

Type: Neutral
Formula: C₁₈H₁₈ClFN₂O₄S

SMILES:

Clc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3cc(F)ccc3)CC2)cc1

InChI:

InChI=1/C18H18ClFN2O4S/c19-14-4-6-16(7-5-14)26-13-18(23)21-8-10-22(11-9-21)27(24,25)17-3-1-2-15(20)12-17/h1-7,12H,8-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7749 kcal/mol

Physical Properties
Molecular Weight: 412.869 g/mol	logS: -4.38785	SlogP: 2.391	Reactive groups: 0

Topological Properties
Globularity: 0.0625434	Sterimol/B1: 2.2451	Sterimol/B2: 4.83655	Sterimol/B3: 5.23603
Sterimol/B4: 5.84314	Sterimol/L: 18.9166

Surface and Volume Properties
Accessible surface: 636.257	Positive charged surface: 318.515	Negative charged surface: 317.742	Volume: 348.125
Hydrophobic surface: 541.841	Hydrophilic surface: 94.416

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.