MMsINC Database Search


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

MMsINC code: MMs02778262

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₃S₂

SMILES:

Clc1cc(C)c(N(S(=O)(=O)C)CC(=O)Nc2cc(SC)ccc2)cc1

InChI:

InChI=1/C17H19ClN2O3S2/c1-12-9-13(18)7-8-16(12)20(25(3,22)23)11-17(21)19-14-5-4-6-15(10-14)24-2/h4-10H,11H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9162 kcal/mol

Physical Properties
Molecular Weight: 398.935 g/mol	logS: -5.21103	SlogP: 3.77502	Reactive groups: 0

Topological Properties
Globularity: 0.0982278	Sterimol/B1: 2.41559	Sterimol/B2: 4.86741	Sterimol/B3: 5.83742
Sterimol/B4: 6.7188	Sterimol/L: 16.6021

Surface and Volume Properties
Accessible surface: 618.506	Positive charged surface: 290.389	Negative charged surface: 328.118	Volume: 349.25
Hydrophobic surface: 491.367	Hydrophilic surface: 127.139

Pharmacophoric Properties
Hydrogen bond donors: 1	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.