MMsINC Database Search


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MMsINC code: MMs03391776

Type: Neutral
Formula: C₁₄H₁₀O₃S

SMILES:

s1cc(c2c1cccc2)C1=C(O)C(=O)C(C)=C1O

InChI:

InChI=1/C14H10O3S/c1-7-12(15)11(14(17)13(7)16)9-6-18-10-5-3-2-4-8(9)10/h2-6,15H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6759 kcal/mol

Physical Properties
Molecular Weight: 258.297 g/mol	logS: -3.7254	SlogP: 3.5851	Reactive groups: 1

Topological Properties
Globularity: 0.156627	Sterimol/B1: 2.49732	Sterimol/B2: 3.8735	Sterimol/B3: 4.69064
Sterimol/B4: 4.98805	Sterimol/L: 13.0954

Surface and Volume Properties
Accessible surface: 458.105	Positive charged surface: 231.518	Negative charged surface: 222.248	Volume: 231.875
Hydrophobic surface: 334.488	Hydrophilic surface: 123.617

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: no related molecules available.