MMsINC Database Search


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

MMsINC code: MMs03316146

Type: Neutral
Formula: C₁₈H₂₂ClN₃O₃S

SMILES:

Clc1ccc(cc1S(=O)(=O)N(CC)CC)C(=O)NN(C)c1ccccc1

InChI:

InChI=1/C18H22ClN3O3S/c1-4-22(5-2)26(24,25)17-13-14(11-12-16(17)19)18(23)20-21(3)15-9-7-6-8-10-15/h6-13H,4-5H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4066 kcal/mol

Physical Properties
Molecular Weight: 395.911 g/mol	logS: -4.43001	SlogP: 3.1517	Reactive groups: 0

Topological Properties
Globularity: 0.110225	Sterimol/B1: 2.18324	Sterimol/B2: 4.64636	Sterimol/B3: 4.69846
Sterimol/B4: 6.22915	Sterimol/L: 16.9408

Surface and Volume Properties
Accessible surface: 621.766	Positive charged surface: 354.269	Negative charged surface: 267.497	Volume: 358.75
Hydrophobic surface: 495.767	Hydrophilic surface: 125.999

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.