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MMsINC code: MMs01634546

Type: Neutral
Formula: C₁₄H₁₂O₃S

SMILES:

s1cccc1C(=O)\C=C(/O)\c1cc(ccc1O)C

InChI:

InChI=1/C14H12O3S/c1-9-4-5-11(15)10(7-9)12(16)8-13(17)14-3-2-6-18-14/h2-8,15-16H,1H3/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6301 kcal/mol

Physical Properties
Molecular Weight: 260.313 g/mol	logS: -3.55623	SlogP: 3.54392	Reactive groups: 1

Topological Properties
Globularity: 0.0112443	Sterimol/B1: 1.99396	Sterimol/B2: 2.52613	Sterimol/B3: 2.77805
Sterimol/B4: 7.3621	Sterimol/L: 14.712

Surface and Volume Properties
Accessible surface: 478.637	Positive charged surface: 240.44	Negative charged surface: 238.196	Volume: 238.75
Hydrophobic surface: 382.209	Hydrophilic surface: 96.428

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

MMs01634550 ENAMINE-ZINC05694991	MMs01634548 ENAMINE-ZINC05694991	MMs01634547 ENAMINE-ZINC05694991
MMs01634549 ENAMINE-ZINC05694991