MMsINC Database Search


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MMsINC code: MMs00223992

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

s1cccc1C(=O)Nc1cc(OCC)c(NC(=O)c2cccnc2)cc1OCC

InChI:

InChI=1/C21H21N3O4S/c1-3-27-17-12-16(24-21(26)19-8-6-10-29-19)18(28-4-2)11-15(17)23-20(25)14-7-5-9-22-13-14/h5-13H,3-4H2,1-2H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.87 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -4.62857	SlogP: 4.4451	Reactive groups: 0

Topological Properties
Globularity: 0.0245408	Sterimol/B1: 2.28869	Sterimol/B2: 2.54121	Sterimol/B3: 3.28632
Sterimol/B4: 12.2469	Sterimol/L: 20.0277

Surface and Volume Properties
Accessible surface: 710.828	Positive charged surface: 455.179	Negative charged surface: 255.65	Volume: 377.5
Hydrophobic surface: 578.593	Hydrophilic surface: 132.235

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

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Ions/Tautomers related molecules: no related molecules available.