MMsINC Database Search


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

MMsINC code: MMs00244894

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₃S₂

SMILES:

Clc1ccc(S(=O)(=O)N2CCC(CC2)C(=O)N(Cc2sccc2)C2CC2)cc1

InChI:

InChI=1/C20H23ClN2O3S2/c21-16-3-7-19(8-4-16)28(25,26)22-11-9-15(10-12-22)20(24)23(17-5-6-17)14-18-2-1-13-27-18/h1-4,7-8,13,15,17H,5-6,9-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6917 kcal/mol

Physical Properties
Molecular Weight: 439 g/mol	logS: -4.53512	SlogP: 4.2598	Reactive groups: 0

Topological Properties
Globularity: 0.152699	Sterimol/B1: 2.65719	Sterimol/B2: 3.96827	Sterimol/B3: 4.03985
Sterimol/B4: 8.80705	Sterimol/L: 13.7712

Surface and Volume Properties
Accessible surface: 651.503	Positive charged surface: 333.941	Negative charged surface: 317.561	Volume: 388
Hydrophobic surface: 537.959	Hydrophilic surface: 113.544

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.