MMsINC Database Search


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

MMsINC code: MMs00521000

Type: Neutral
Formula: C₂₃H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)Nc1ccc(cc1)Cc1ccncc1

InChI:

InChI=1/C23H23N3O3S/c27-23(20-5-9-22(10-6-20)30(28,29)26-15-1-2-16-26)25-21-7-3-18(4-8-21)17-19-11-13-24-14-12-19/h3-14H,1-2,15-17H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.204 kcal/mol

Physical Properties
Molecular Weight: 421.521 g/mol	logS: -4.67905	SlogP: 3.70917	Reactive groups: 0

Topological Properties
Globularity: 0.0435658	Sterimol/B1: 2.82737	Sterimol/B2: 3.10319	Sterimol/B3: 5.22576
Sterimol/B4: 5.56988	Sterimol/L: 20.8892

Surface and Volume Properties
Accessible surface: 698.208	Positive charged surface: 450.646	Negative charged surface: 247.562	Volume: 392.375
Hydrophobic surface: 585.959	Hydrophilic surface: 112.249

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.