MMsINC Database Search


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

MMsINC code: MMs00444713

Type: Neutral
Formula: C₁₉H₁₉N₃O₃S₂

SMILES:

s1cc(S(=O)(=O)N(CCc2ccccc2)C)cc1C(=O)Nc1ncccc1

InChI:

InChI=1/C19H19N3O3S2/c1-22(12-10-15-7-3-2-4-8-15)27(24,25)16-13-17(26-14-16)19(23)21-18-9-5-6-11-20-18/h2-9,11,13-14H,10,12H2,1H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8606 kcal/mol

Physical Properties
Molecular Weight: 401.511 g/mol	logS: -3.95759	SlogP: 3.25857	Reactive groups: 0

Topological Properties
Globularity: 0.0500109	Sterimol/B1: 2.58563	Sterimol/B2: 2.84848	Sterimol/B3: 5.04626
Sterimol/B4: 9.3194	Sterimol/L: 17.6828

Surface and Volume Properties
Accessible surface: 658.577	Positive charged surface: 365.727	Negative charged surface: 292.85	Volume: 359.625
Hydrophobic surface: 550.624	Hydrophilic surface: 107.953

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.