MMsINC Database Search


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

MMsINC code: MMs01387048

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₃S

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCc2c1cccc2)C(=O)NC1CC1

InChI:

InChI=1/C18H17ClN2O3S/c19-15-8-5-13(18(22)20-14-6-7-14)11-17(15)25(23,24)21-10-9-12-3-1-2-4-16(12)21/h1-5,8,11,14H,6-7,9-10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.98 kcal/mol

Physical Properties
Molecular Weight: 376.864 g/mol	logS: -4.73897	SlogP: 2.98357	Reactive groups: 0

Topological Properties
Globularity: 0.0748406	Sterimol/B1: 2.46306	Sterimol/B2: 2.8412	Sterimol/B3: 5.07935
Sterimol/B4: 8.62306	Sterimol/L: 16.2766

Surface and Volume Properties
Accessible surface: 585.962	Positive charged surface: 309.38	Negative charged surface: 276.582	Volume: 329.125
Hydrophobic surface: 447.339	Hydrophilic surface: 138.623

Pharmacophoric Properties
Hydrogen bond donors: 1	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.