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MMsINC code: MMs03956190

Type: Neutral
Formula: C₁₆H₁₁NO₅S

SMILES:

S1\C(=C/c2oc(cc2)-c2cccc(C(O)=O)c2C)\C(=O)NC1=O

InChI:

InChI=1/C16H11NO5S/c1-8-10(3-2-4-11(8)15(19)20)12-6-5-9(22-12)7-13-14(18)17-16(21)23-13/h2-7H,1H3,(H,19,20)(H,17,18,21)/b13-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.173 kcal/mol

Physical Properties
Molecular Weight: 329.332 g/mol	logS: -5.68073	SlogP: 3.27712	Reactive groups: 0

Topological Properties
Globularity: 0.0703385	Sterimol/B1: 2.26003	Sterimol/B2: 4.31899	Sterimol/B3: 4.54666
Sterimol/B4: 6.18565	Sterimol/L: 14.5118

Surface and Volume Properties
Accessible surface: 516.706	Positive charged surface: 265.935	Negative charged surface: 250.771	Volume: 278
Hydrophobic surface: 273.866	Hydrophilic surface: 242.84

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03956191
VITASM-ZINC04680649