MMsINC Database Search


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

MMsINC code: MMs02763376

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N(C)c1ccc(cc1)C(=O)NCc1cccnc1)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2993 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -3.82857	SlogP: 3.1117	Reactive groups: 0

Topological Properties
Globularity: 0.0534579	Sterimol/B1: 2.31741	Sterimol/B2: 2.96971	Sterimol/B3: 5.38797
Sterimol/B4: 9.27356	Sterimol/L: 17.0403

Surface and Volume Properties
Accessible surface: 680.895	Positive charged surface: 443.083	Negative charged surface: 237.812	Volume: 377
Hydrophobic surface: 553.353	Hydrophilic surface: 127.542

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.