MMsINC Database Search


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MMsINC code: MMs00170434

Type: Neutral
Formula: C₂₃H₂₀N₂O₄S

SMILES:

s1cccc1C(=O)C=1C(N(Cc2ccncc2)C(=O)C=1O)c1cc(OCC)ccc1

InChI:

InChI=1/C23H20N2O4S/c1-2-29-17-6-3-5-16(13-17)20-19(21(26)18-7-4-12-30-18)22(27)23(28)25(20)14-15-8-10-24-11-9-15/h3-13,20,27H,2,14H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6682 kcal/mol

Physical Properties
Molecular Weight: 420.489 g/mol	logS: -4.55662	SlogP: 4.6822	Reactive groups: 1

Topological Properties
Globularity: 0.315958	Sterimol/B1: 2.72371	Sterimol/B2: 3.99421	Sterimol/B3: 6.43022
Sterimol/B4: 8.94964	Sterimol/L: 16.2631

Surface and Volume Properties
Accessible surface: 674.722	Positive charged surface: 410.384	Negative charged surface: 264.338	Volume: 389.25
Hydrophobic surface: 522.515	Hydrophilic surface: 152.207

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00170435
ASINEX-ZINC00801591