MMsINC Database Search


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MMsINC code: MMs00285384

Type: Neutral
Formula: C₁₉H₁₅NO₄S₂

SMILES:

S1\C(=C\c2cc(O)ccc2)\C(=O)N(C(Cc2ccccc2)C(O)=O)C1=S

InChI:

InChI=1/C19H15NO4S2/c21-14-8-4-7-13(9-14)11-16-17(22)20(19(25)26-16)15(18(23)24)10-12-5-2-1-3-6-12/h1-9,11,15,21H,10H2,(H,23,24)/b16-11-/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.875 kcal/mol

Physical Properties
Molecular Weight: 385.464 g/mol	logS: -5.70121	SlogP: 3.28927	Reactive groups: 0

Topological Properties
Globularity: 0.134411	Sterimol/B1: 2.51467	Sterimol/B2: 3.99505	Sterimol/B3: 5.00596
Sterimol/B4: 9.00021	Sterimol/L: 14.5234

Surface and Volume Properties
Accessible surface: 584.602	Positive charged surface: 279.296	Negative charged surface: 305.306	Volume: 333.75
Hydrophobic surface: 354.763	Hydrophilic surface: 229.839

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00285385
ASINEX-ZINC03071881