MMsINC Database Search


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MMsINC code: MMs01772655

Type: Neutral
Formula: C₁₄H₁₀O₃S

SMILES:

s1cc(c2c1cccc2)C=1C(=O)C(C)C(=O)C=1O

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/h2-7,17H,1H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4499 kcal/mol

Physical Properties
Molecular Weight: 258.297 g/mol	logS: -3.94359	SlogP: 2.9583	Reactive groups: 1

Topological Properties
Globularity: 0.15433	Sterimol/B1: 2.86004	Sterimol/B2: 3.30472	Sterimol/B3: 5.52228
Sterimol/B4: 5.95222	Sterimol/L: 12.4661

Surface and Volume Properties
Accessible surface: 445.999	Positive charged surface: 216.924	Negative charged surface: 225.941	Volume: 231.25
Hydrophobic surface: 308.726	Hydrophilic surface: 137.273

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01772656
IBS-ZINC01751162