MMsINC Database Search


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

MMsINC code: MMs01760378

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₂S

SMILES:

Clc1ncc(S(=O)(=O)N(CC)c2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C17H15ClN2O2S/c1-2-20(23(21,22)14-10-11-17(18)19-12-14)16-9-5-7-13-6-3-4-8-15(13)16/h3-12H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7354 kcal/mol

Physical Properties
Molecular Weight: 346.838 g/mol	logS: -5.1148	SlogP: 4.1034	Reactive groups: 0

Topological Properties
Globularity: 0.257263	Sterimol/B1: 2.34624	Sterimol/B2: 3.11302	Sterimol/B3: 6.47407
Sterimol/B4: 7.3405	Sterimol/L: 13.1833

Surface and Volume Properties
Accessible surface: 503.778	Positive charged surface: 238.147	Negative charged surface: 259.931	Volume: 303.375
Hydrophobic surface: 411.544	Hydrophilic surface: 92.234

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.