MMsINC Database Search


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MMsINC code: MMs00808225

Type: Neutral
Formula: C₁₈H₁₃NO₇S

SMILES:

S1\C(=C/c2oc(cc2)-c2ccc(cc2)C(O)=O)\C(=O)N(CC(OC)=O)C1=O

InChI:

InChI=1/C18H13NO7S/c1-25-15(20)9-19-16(21)14(27-18(19)24)8-12-6-7-13(26-12)10-2-4-11(5-3-10)17(22)23/h2-8H,9H2,1H3,(H,22,23)/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2964 kcal/mol

Physical Properties
Molecular Weight: 387.368 g/mol	logS: -5.50899	SlogP: 2.8541	Reactive groups: 1

Topological Properties
Globularity: 0.0670929	Sterimol/B1: 2.27359	Sterimol/B2: 2.57299	Sterimol/B3: 4.91961
Sterimol/B4: 9.9162	Sterimol/L: 15.6436

Surface and Volume Properties
Accessible surface: 612.294	Positive charged surface: 337.569	Negative charged surface: 274.725	Volume: 324.125
Hydrophobic surface: 366.275	Hydrophilic surface: 246.019

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00808226
CHEMBRIDGE-ZINC04873028