MMsINC Database Search


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

MMsINC code: MMs00404308

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1C(=O)NCc1cccnc1)c1cc(C)c(OC)cc1

InChI:

InChI=1/C21H21N3O4S/c1-15-12-17(9-10-20(15)28-2)29(26,27)24-19-8-4-3-7-18(19)21(25)23-14-16-6-5-11-22-13-16/h3-13,24H,14H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8967 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -3.91346	SlogP: 3.39582	Reactive groups: 0

Topological Properties
Globularity: 0.17192	Sterimol/B1: 2.16919	Sterimol/B2: 3.97457	Sterimol/B3: 5.92086
Sterimol/B4: 8.8236	Sterimol/L: 16.789

Surface and Volume Properties
Accessible surface: 674.16	Positive charged surface: 434.089	Negative charged surface: 240.072	Volume: 373.125
Hydrophobic surface: 549.617	Hydrophilic surface: 124.543

Pharmacophoric Properties
Hydrogen bond donors: 2	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.