MMsINC Database Search


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

MMsINC code: MMs00935218

Type: Neutral
Formula: C₁₇H₂₀ClN₃O₂S

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)CCc2ccncc2)cc1

InChI:

InChI=1/C17H20ClN3O2S/c18-16-1-3-17(4-2-16)24(22,23)21-13-11-20(12-14-21)10-7-15-5-8-19-9-6-15/h1-6,8-9H,7,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7689 kcal/mol

Physical Properties
Molecular Weight: 365.885 g/mol	logS: -2.65069	SlogP: 2.28397	Reactive groups: 0

Topological Properties
Globularity: 0.116238	Sterimol/B1: 2.74894	Sterimol/B2: 5.13662	Sterimol/B3: 5.33617
Sterimol/B4: 5.80545	Sterimol/L: 15.4752

Surface and Volume Properties
Accessible surface: 591.389	Positive charged surface: 363.887	Negative charged surface: 227.502	Volume: 330.25
Hydrophobic surface: 515.521	Hydrophilic surface: 75.868

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

MMs00935219
CHEMDIV-ZINC04418025