MMsINC Database Search


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MMsINC code: MMs00287136

Type: Neutral
Formula: C₂₁H₁₈N₂O₅S

SMILES:

S(=O)(=O)(Nc1ccccc1C(O)=O)c1cc(ccc1)C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C21H18N2O5S/c1-14-6-4-8-16(12-14)22-20(24)15-7-5-9-17(13-15)29(27,28)23-19-11-3-2-10-18(19)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)=89.5596 kcal/mol

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

Topological Properties
Globularity: 0.0882912	Sterimol/B1: 4.39345	Sterimol/B2: 5.0574	Sterimol/B3: 5.25375
Sterimol/B4: 5.97679	Sterimol/L: 16.8965

Surface and Volume Properties
Accessible surface: 642.512	Positive charged surface: 340.301	Negative charged surface: 302.211	Volume: 363.5
Hydrophobic surface: 454.324	Hydrophilic surface: 188.188

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

MMs00287137
ASINEX-ZINC03154684