MMsINC Database Search


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

MMsINC code: MMs02147962

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S₂

SMILES:

S1CC(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(OC)cc2)CC1

InChI:

InChI=1/C18H20N2O4S2/c1-24-14-6-8-15(9-7-14)26(22,23)20-17-5-3-2-4-16(17)18(21)19-13-10-11-25-12-13/h2-9,13,20H,10-12H2,1H3,(H,19,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8084 kcal/mol

Physical Properties
Molecular Weight: 392.5 g/mol	logS: -4.58572	SlogP: 2.7313	Reactive groups: 0

Topological Properties
Globularity: 0.195911	Sterimol/B1: 2.40775	Sterimol/B2: 3.42529	Sterimol/B3: 7.01115
Sterimol/B4: 7.75693	Sterimol/L: 16.1255

Surface and Volume Properties
Accessible surface: 622.382	Positive charged surface: 382.542	Negative charged surface: 239.84	Volume: 346.375
Hydrophobic surface: 469.606	Hydrophilic surface: 152.776

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.