MMsINC Database Search


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MMsINC code: MMs02406973

Type: Neutral
Formula: C₁₄H₈O₅S

SMILES:

S1c2c(Oc3c1cccc3C(O)=O)c(ccc2)C(O)=O

InChI:

InChI=1/C14H8O5S/c15-13(16)7-3-1-5-9-11(7)19-12-8(14(17)18)4-2-6-10(12)20-9/h1-6H,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5216 kcal/mol

Physical Properties
Molecular Weight: 288.279 g/mol	logS: -4.12218	SlogP: 3.3399	Reactive groups: 0

Topological Properties
Globularity: 0.0094033	Sterimol/B1: 2.1095	Sterimol/B2: 2.8821	Sterimol/B3: 3.56312
Sterimol/B4: 6.44753	Sterimol/L: 12.3528

Surface and Volume Properties
Accessible surface: 440.959	Positive charged surface: 246.506	Negative charged surface: 194.453	Volume: 235.125
Hydrophobic surface: 254.286	Hydrophilic surface: 186.673

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02406974
NCID-ZINC04798616