MMsINC Database Search


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

MMsINC code: MMs02718041

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₂S₂

SMILES:

Clc1ccccc1C(=S)N1CCN(S(=O)(=O)c2ccc(cc2)C)CC1

InChI:

InChI=1/C18H19ClN2O2S2/c1-14-6-8-15(9-7-14)25(22,23)21-12-10-20(11-13-21)18(24)16-4-2-3-5-17(16)19/h2-9H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4879 kcal/mol

Physical Properties
Molecular Weight: 394.947 g/mol	logS: -5.96187	SlogP: 3.33042	Reactive groups: 0

Topological Properties
Globularity: 0.0804132	Sterimol/B1: 3.19122	Sterimol/B2: 4.00302	Sterimol/B3: 5.32905
Sterimol/B4: 6.27437	Sterimol/L: 17.2135

Surface and Volume Properties
Accessible surface: 611.408	Positive charged surface: 306.44	Negative charged surface: 304.968	Volume: 346.875
Hydrophobic surface: 502.151	Hydrophilic surface: 109.257

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.