MMsINC Database Search


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

MMsINC code: MMs00346909

Type: Neutral
Formula: C₁₅H₁₉ClN₄O₂S

SMILES:

Clc1cc2nccc(N3CCN(S(=O)(=O)N(C)C)CC3)c2cc1

InChI:

InChI=1/C15H19ClN4O2S/c1-18(2)23(21,22)20-9-7-19(8-10-20)15-5-6-17-14-11-12(16)3-4-13(14)15/h3-6,11H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7693 kcal/mol

Physical Properties
Molecular Weight: 354.862 g/mol	logS: -2.44087	SlogP: 1.8166	Reactive groups: 0

Topological Properties
Globularity: 0.103163	Sterimol/B1: 2.2204	Sterimol/B2: 4.4932	Sterimol/B3: 4.94568
Sterimol/B4: 5.0123	Sterimol/L: 16.2551

Surface and Volume Properties
Accessible surface: 548.407	Positive charged surface: 354.824	Negative charged surface: 190.136	Volume: 313.25
Hydrophobic surface: 462.367	Hydrophilic surface: 86.04

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.