MMsINC Database Search


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

MMsINC code: MMs00986524

Type: Neutral
Formula: C₂₀H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccc(OCC)cc1)C)c1c2ncccc2ccc1

InChI:

InChI=1/C20H21N3O4S/c1-3-27-17-11-9-16(10-12-17)22-19(24)14-23(2)28(25,26)18-8-4-6-15-7-5-13-21-20(15)18/h4-13H,3,14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.887 kcal/mol

Physical Properties
Molecular Weight: 399.471 g/mol	logS: -4.261	SlogP: 2.8927	Reactive groups: 0

Topological Properties
Globularity: 0.0968772	Sterimol/B1: 3.39212	Sterimol/B2: 4.51724	Sterimol/B3: 5.12986
Sterimol/B4: 5.64285	Sterimol/L: 16.7806

Surface and Volume Properties
Accessible surface: 590.524	Positive charged surface: 390.304	Negative charged surface: 196.716	Volume: 359
Hydrophobic surface: 469.791	Hydrophilic surface: 120.733

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.