MMsINC Database Search


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

MMsINC code: MMs02750479

Type: Neutral
Formula: C₂₄H₁₇N₃O₂S

SMILES:

S(=O)(=O)(C=1C=Nc2n(nc(c2)-c2ccccc2)C=1c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H17N3O2S/c28-30(29,20-14-8-3-9-15-20)22-17-25-23-16-21(18-10-4-1-5-11-18)26-27(23)24(22)19-12-6-2-7-13-19/h1-17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.853 kcal/mol

Physical Properties
Molecular Weight: 411.485 g/mol	logS: -7.0669	SlogP: 4.77409	Reactive groups: 0

Topological Properties
Globularity: 0.0863988	Sterimol/B1: 3.52095	Sterimol/B2: 4.24041	Sterimol/B3: 5.38512
Sterimol/B4: 7.37737	Sterimol/L: 17.5335

Surface and Volume Properties
Accessible surface: 646.938	Positive charged surface: 314.755	Negative charged surface: 332.183	Volume: 377.125
Hydrophobic surface: 558.264	Hydrophilic surface: 88.674

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.