MMsINC Database Search


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

MMsINC code: MMs02016021

Type: Neutral
Formula: C₁₈H₂₄ClN₃O₂S₂

SMILES:

Clc1ccc(S(=O)(=O)NC(C(N2CCN(CC2)C)c2sccc2)C)cc1

InChI:

InChI=1/C18H24ClN3O2S2/c1-14(20-26(23,24)16-7-5-15(19)6-8-16)18(17-4-3-13-25-17)22-11-9-21(2)10-12-22/h3-8,13-14,18,20H,9-12H2,1-2H3/t14-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0282 kcal/mol

Physical Properties
Molecular Weight: 413.994 g/mol	logS: -3.80355	SlogP: 3.1525	Reactive groups: 0

Topological Properties
Globularity: 0.189619	Sterimol/B1: 2.3355	Sterimol/B2: 6.05274	Sterimol/B3: 6.49794
Sterimol/B4: 7.02496	Sterimol/L: 13.8009

Surface and Volume Properties
Accessible surface: 624.06	Positive charged surface: 353.83	Negative charged surface: 270.23	Volume: 372
Hydrophobic surface: 540.903	Hydrophilic surface: 83.157

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02016022
IFLAB-ZINC04101419