MMsINC Database Search


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

MMsINC code: MMs02949517

Type: Neutral
Formula: C₁₈H₂₀N₄O₂S₃

SMILES:

s1c(nnc1SCC(NS(=O)(=O)c1ccccc1)(C)C)Nc1ccccc1

InChI:

InChI=1/C18H20N4O2S3/c1-18(2,22-27(23,24)15-11-7-4-8-12-15)13-25-17-21-20-16(26-17)19-14-9-5-3-6-10-14/h3-12,22H,13H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1262 kcal/mol

Physical Properties
Molecular Weight: 420.582 g/mol	logS: -6.85329	SlogP: 4.1309	Reactive groups: 0

Topological Properties
Globularity: 0.0498544	Sterimol/B1: 1.99133	Sterimol/B2: 4.11938	Sterimol/B3: 4.65084
Sterimol/B4: 8.47739	Sterimol/L: 18.5812

Surface and Volume Properties
Accessible surface: 658.5	Positive charged surface: 336.826	Negative charged surface: 321.673	Volume: 366.25
Hydrophobic surface: 479.841	Hydrophilic surface: 178.659

Pharmacophoric Properties
Hydrogen bond donors: 2	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.