MMsINC Database Search


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MMsINC code: MMs01685056

Type: Neutral
Formula: C₂₀H₂₂N₄O₄S

SMILES:

s1cccc1CC(=O)N(CCOC)C=1C(=O)NC(=O)N(Cc2ccccc2)C=1N

InChI:

InChI=1/C20H22N4O4S/c1-28-10-9-23(16(25)12-15-8-5-11-29-15)17-18(21)24(20(27)22-19(17)26)13-14-6-3-2-4-7-14/h2-8,11H,9-10,12-13,21H2,1H3,(H,22,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3517 kcal/mol

Physical Properties
Molecular Weight: 414.486 g/mol	logS: -4.03189	SlogP: 1.91177	Reactive groups: 0

Topological Properties
Globularity: 0.138757	Sterimol/B1: 2.13854	Sterimol/B2: 3.99228	Sterimol/B3: 4.14176
Sterimol/B4: 9.96395	Sterimol/L: 14.8337

Surface and Volume Properties
Accessible surface: 656.118	Positive charged surface: 406.159	Negative charged surface: 249.958	Volume: 376
Hydrophobic surface: 511.336	Hydrophilic surface: 144.782

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.