MMsINC Database Search


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MMsINC code: MMs02657212

Type: Neutral
Formula: C₁₄H₁₀O₂S

SMILES:

s1c(C#Cc2ccccc2)c(cc1C)C(O)=O

InChI:

InChI=1/C14H10O2S/c1-10-9-12(14(15)16)13(17-10)8-7-11-5-3-2-4-6-11/h2-6,9H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2887 kcal/mol

Physical Properties
Molecular Weight: 242.298 g/mol	logS: -4.14404	SlogP: 3.15453	Reactive groups: 0

Topological Properties
Globularity: 0.00383278	Sterimol/B1: 2.19359	Sterimol/B2: 2.51221	Sterimol/B3: 2.55524
Sterimol/B4: 6.80395	Sterimol/L: 15.3888

Surface and Volume Properties
Accessible surface: 474.228	Positive charged surface: 232.646	Negative charged surface: 241.581	Volume: 229.875
Hydrophobic surface: 391.983	Hydrophilic surface: 82.245

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02657213
PUBCHEM-ZINC00334004