MMsINC Database Search


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

MMsINC code: MMs01008056

Type: Neutral
Formula: C₁₈H₂₆ClN₃O₃S

SMILES:

Clc1cc(S(=O)(=O)N2CCC(N3CCCCC3)(CC2)C(=O)N)c(cc1)C

InChI:

InChI=1/C18H26ClN3O3S/c1-14-5-6-15(19)13-16(14)26(24,25)22-11-7-18(8-12-22,17(20)23)21-9-3-2-4-10-21/h5-6,13H,2-4,7-12H2,1H3,(H2,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.767 kcal/mol

Physical Properties
Molecular Weight: 399.943 g/mol	logS: -3.67618	SlogP: 2.14292	Reactive groups: 0

Topological Properties
Globularity: 0.210426	Sterimol/B1: 2.27829	Sterimol/B2: 4.56352	Sterimol/B3: 5.31567
Sterimol/B4: 7.02971	Sterimol/L: 14.0418

Surface and Volume Properties
Accessible surface: 577.934	Positive charged surface: 342.288	Negative charged surface: 235.646	Volume: 352
Hydrophobic surface: 453.116	Hydrophilic surface: 124.818

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01008057
CHEMDIV-ZINC06743118