MMsINC Database Search


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MMsINC code: MMs01357348

Type: Neutral
Formula: C₂₂H₂₀N₄O₂S

SMILES:

s1c2n(nc(c2cc1C(=O)Nc1ccc(NC(=O)C)cc1)C)Cc1ccccc1

InChI:

InChI=1/C22H20N4O2S/c1-14-19-12-20(21(28)24-18-10-8-17(9-11-18)23-15(2)27)29-22(19)26(25-14)13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,23,27)(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.229 kcal/mol

Physical Properties
Molecular Weight: 404.494 g/mol	logS: -6.39351	SlogP: 4.93162	Reactive groups: 0

Topological Properties
Globularity: 0.037972	Sterimol/B1: 2.19258	Sterimol/B2: 3.3488	Sterimol/B3: 4.11679
Sterimol/B4: 9.57685	Sterimol/L: 21.1684

Surface and Volume Properties
Accessible surface: 695.507	Positive charged surface: 390.007	Negative charged surface: 300.073	Volume: 379.375
Hydrophobic surface: 582.064	Hydrophilic surface: 113.443

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.