MMsINC Database Search


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MMsINC code: MMs00163941

Type: Neutral
Formula: C₂₁H₁₈N₂O₅S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C)c1cc(ccc1)C(=O)Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C21H18N2O5S/c1-14-5-2-9-18(11-14)23-29(27,28)19-10-4-6-15(13-19)20(24)22-17-8-3-7-16(12-17)21(25)26/h2-13,23H,1H3,(H,22,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3216 kcal/mol

Physical Properties
Molecular Weight: 410.45 g/mol	logS: -5.46003	SlogP: 3.74632	Reactive groups: 0

Topological Properties
Globularity: 0.175449	Sterimol/B1: 2.21029	Sterimol/B2: 2.63261	Sterimol/B3: 6.98919
Sterimol/B4: 8.78975	Sterimol/L: 15.2954

Surface and Volume Properties
Accessible surface: 655.975	Positive charged surface: 349.266	Negative charged surface: 306.709	Volume: 361.625
Hydrophobic surface: 444.3	Hydrophilic surface: 211.675

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00163942
ASINEX-ZINC00786429