MMsINC Database Search


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MMsINC code: MMs01248865

Type: Neutral
Formula: C₁₈H₁₄N₂O₆S

SMILES:

S1C(Nc2ccc(cc2)C(O)=O)C(=O)N(Cc2cc(ccc2)C(O)=O)C1=O

InChI:

InChI=1/C18H14N2O6S/c21-15-14(19-13-6-4-11(5-7-13)16(22)23)27-18(26)20(15)9-10-2-1-3-12(8-10)17(24)25/h1-8,14,19H,9H2,(H,22,23)(H,24,25)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0678 kcal/mol

Physical Properties
Molecular Weight: 386.384 g/mol	logS: -4.41934	SlogP: 2.983	Reactive groups: 0

Topological Properties
Globularity: 0.0644617	Sterimol/B1: 2.73351	Sterimol/B2: 3.29883	Sterimol/B3: 4.52568
Sterimol/B4: 6.40854	Sterimol/L: 18.9807

Surface and Volume Properties
Accessible surface: 601.788	Positive charged surface: 318.659	Negative charged surface: 283.13	Volume: 322.75
Hydrophobic surface: 289.208	Hydrophilic surface: 312.58

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs01248866
ENAMINE-ZINC02241783