MMsINC Database Search


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

MMsINC code: MMs00428178

Type: Neutral
Formula: C₁₉H₂₃N₃O₄S

SMILES:

S(=O)(=O)(Nc1cccnc1)c1cc(C(=O)N2CCCCCC2)c(OC)cc1

InChI:

InChI=1/C19H23N3O4S/c1-26-18-9-8-16(27(24,25)21-15-7-6-10-20-14-15)13-17(18)19(23)22-11-4-2-3-5-12-22/h6-10,13-14,21H,2-5,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4145 kcal/mol

Physical Properties
Molecular Weight: 389.476 g/mol	logS: -2.83502	SlogP: 2.9072	Reactive groups: 0

Topological Properties
Globularity: 0.115197	Sterimol/B1: 2.27858	Sterimol/B2: 3.91158	Sterimol/B3: 4.3365
Sterimol/B4: 8.95252	Sterimol/L: 16.2309

Surface and Volume Properties
Accessible surface: 615.91	Positive charged surface: 435.555	Negative charged surface: 180.355	Volume: 352.625
Hydrophobic surface: 489.731	Hydrophilic surface: 126.179

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.