MMsINC Database Search


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

MMsINC code: MMs00963926

Type: Neutral
Formula: C₁₆H₁₉ClN₂O₃S₃

SMILES:

Clc1cccc(NC(=O)C(NS(=O)(=O)c2sccc2)CCSC)c1C

InChI:

InChI=1/C16H19ClN2O3S3/c1-11-12(17)5-3-6-13(11)18-16(20)14(8-10-23-2)19-25(21,22)15-7-4-9-24-15/h3-7,9,14,19H,8,10H2,1-2H3,(H,18,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9752 kcal/mol

Physical Properties
Molecular Weight: 418.99 g/mol	logS: -5.27271	SlogP: 3.74862	Reactive groups: 0

Topological Properties
Globularity: 0.178373	Sterimol/B1: 2.1869	Sterimol/B2: 3.682	Sterimol/B3: 6.49588
Sterimol/B4: 8.62959	Sterimol/L: 15.709

Surface and Volume Properties
Accessible surface: 644.381	Positive charged surface: 290.252	Negative charged surface: 354.129	Volume: 355.875
Hydrophobic surface: 519.91	Hydrophilic surface: 124.471

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.