MMsINC Database Search


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MMsINC code: MMs01343619

Type: Neutral
Formula: C₁₅H₁₄O₅S

SMILES:

S(Oc1ccc(cc1)C(O)=O)(=O)(=O)c1cc(ccc1C)C

InChI:

InChI=1/C15H14O5S/c1-10-3-4-11(2)14(9-10)21(18,19)20-13-7-5-12(6-8-13)15(16)17/h3-9H,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5887 kcal/mol

Physical Properties
Molecular Weight: 306.338 g/mol	logS: -4.086	SlogP: 2.76934	Reactive groups: 0

Topological Properties
Globularity: 0.182816	Sterimol/B1: 2.11294	Sterimol/B2: 3.67222	Sterimol/B3: 4.41495
Sterimol/B4: 7.53365	Sterimol/L: 13.007

Surface and Volume Properties
Accessible surface: 499.067	Positive charged surface: 257.191	Negative charged surface: 241.876	Volume: 264.5
Hydrophobic surface: 341.77	Hydrophilic surface: 157.297

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

MMs01343620
ENAMINE-ZINC03272894