MMsINC Database Search


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

MMsINC code: MMs00212348

Type: Neutral
Formula: C₂₃H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1c2c(ccc1)cccc2)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C23H23N3O4S/c1-17(27)24-19-9-11-20(12-10-19)31(29,30)26-15-13-25(14-16-26)23(28)22-8-4-6-18-5-2-3-7-21(18)22/h2-12H,13-16H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.333 kcal/mol

Physical Properties
Molecular Weight: 437.52 g/mol	logS: -5.36909	SlogP: 2.9449	Reactive groups: 0

Topological Properties
Globularity: 0.102679	Sterimol/B1: 3.38238	Sterimol/B2: 4.26728	Sterimol/B3: 4.73228
Sterimol/B4: 8.12636	Sterimol/L: 18.0733

Surface and Volume Properties
Accessible surface: 690.557	Positive charged surface: 399.044	Negative charged surface: 282.846	Volume: 399.25
Hydrophobic surface: 559.456	Hydrophilic surface: 131.101

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.