MMsINC Database Search


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MMsINC code: MMs03124308

Type: Neutral
Formula: C₁₅H₁₀O₄S

SMILES:

S\1(=O)(=O)c2c(cccc2)C(=O)/C/1=C/c1ccc(O)cc1

InChI:

InChI=1/C15H10O4S/c16-11-7-5-10(6-8-11)9-14-15(17)12-3-1-2-4-13(12)20(14,18)19/h1-9,16H/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9856 kcal/mol

Physical Properties
Molecular Weight: 286.307 g/mol	logS: -3.95664	SlogP: 2.4033	Reactive groups: 1

Topological Properties
Globularity: 0.0398536	Sterimol/B1: 2.44021	Sterimol/B2: 2.44077	Sterimol/B3: 3.93648
Sterimol/B4: 6.52007	Sterimol/L: 14.8464

Surface and Volume Properties
Accessible surface: 470.733	Positive charged surface: 224.246	Negative charged surface: 246.488	Volume: 245
Hydrophobic surface: 327.567	Hydrophilic surface: 143.166

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.