MMsINC Database Search


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MMsINC code: MMs03076323

Type: Neutral
Formula: C₁₅H₁₀O₄S

SMILES:

S1(=O)(=O)c2cc(ccc2C=Cc2c1cccc2)C(O)=O

InChI:

InChI=1/C15H10O4S/c16-15(17)12-8-7-11-6-5-10-3-1-2-4-13(10)20(18,19)14(11)9-12/h1-9H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1665 kcal/mol

Physical Properties
Molecular Weight: 286.307 g/mol	logS: -3.92061	SlogP: 2.7014	Reactive groups: 0

Topological Properties
Globularity: 0.114038	Sterimol/B1: 2.16277	Sterimol/B2: 3.81258	Sterimol/B3: 4.98952
Sterimol/B4: 5.76005	Sterimol/L: 13.721

Surface and Volume Properties
Accessible surface: 460.868	Positive charged surface: 222.16	Negative charged surface: 238.708	Volume: 243
Hydrophobic surface: 308.258	Hydrophilic surface: 152.61

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03076324
PUBCHEM-ZINC03793053