MMsINC Database Search


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MMsINC code: MMs02394219

Type: Neutral
Formula: C₁₃H₁₀O₃S

SMILES:

s1cccc1C(=O)\C=C(/O)\c1ccccc1O

InChI:

InChI=1/C13H10O3S/c14-10-5-2-1-4-9(10)11(15)8-12(16)13-6-3-7-17-13/h1-8,14-15H/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1658 kcal/mol

Physical Properties
Molecular Weight: 246.286 g/mol	logS: -3.08231	SlogP: 3.2355	Reactive groups: 1

Topological Properties
Globularity: 0.0071781	Sterimol/B1: 2.14969	Sterimol/B2: 2.56245	Sterimol/B3: 2.75241
Sterimol/B4: 5.91257	Sterimol/L: 14.5817

Surface and Volume Properties
Accessible surface: 448.419	Positive charged surface: 215.635	Negative charged surface: 232.783	Volume: 222.75
Hydrophobic surface: 351.924	Hydrophilic surface: 96.495

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02394222 NCID-ZINC04705570	MMs02394221 NCID-ZINC04705570	MMs02394220 NCID-ZINC04705570
MMs02394223 NCID-ZINC04705570