MMsINC Database Search


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

MMsINC code: MMs01991613

Type: Neutral
Formula: C₁₉H₁₈N₂O₃S

SMILES:

S(=O)(=O)(CC(=O)N1CCCc2c1cccc2)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H18N2O3S/c22-19(21-11-5-7-14-6-1-4-10-17(14)21)13-25(23,24)18-12-20-16-9-3-2-8-15(16)18/h1-4,6,8-10,12,20H,5,7,11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2845 kcal/mol

Physical Properties
Molecular Weight: 354.43 g/mol	logS: -4.09155	SlogP: 2.92097	Reactive groups: 0

Topological Properties
Globularity: 0.091651	Sterimol/B1: 3.45286	Sterimol/B2: 3.58969	Sterimol/B3: 4.74549
Sterimol/B4: 5.51215	Sterimol/L: 16.8019

Surface and Volume Properties
Accessible surface: 579.905	Positive charged surface: 322.408	Negative charged surface: 253.189	Volume: 319.25
Hydrophobic surface: 455.774	Hydrophilic surface: 124.131

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.