MMsINC Database Search


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

MMsINC code: MMs02082354

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₄S₃

SMILES:

Clc1sc(S(=O)(=O)Nc2ccc(N3S(=O)(=O)CCCC3)cc2)cc1

InChI:

InChI=1/C14H15ClN2O4S3/c15-13-7-8-14(22-13)24(20,21)16-11-3-5-12(6-4-11)17-9-1-2-10-23(17,18)19/h3-8,16H,1-2,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3157 kcal/mol

Physical Properties
Molecular Weight: 406.935 g/mol	logS: -4.52322	SlogP: 3.1323	Reactive groups: 0

Topological Properties
Globularity: 0.148995	Sterimol/B1: 2.42444	Sterimol/B2: 2.65163	Sterimol/B3: 5.40172
Sterimol/B4: 7.68768	Sterimol/L: 14.2018

Surface and Volume Properties
Accessible surface: 575.941	Positive charged surface: 255.861	Negative charged surface: 320.08	Volume: 316.125
Hydrophobic surface: 437.42	Hydrophilic surface: 138.521

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: no related molecules available.