MMsINC Database Search


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MMsINC code: MMs01228431

Type: Neutral
Formula: C₁₆H₁₀O₃S

SMILES:

s1c2c(cccc2)c(OC(=O)c2ccccc2)c1C=O

InChI:

InChI=1/C16H10O3S/c17-10-14-15(12-8-4-5-9-13(12)20-14)19-16(18)11-6-2-1-3-7-11/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.007 kcal/mol

Physical Properties
Molecular Weight: 282.319 g/mol	logS: -5.1584	SlogP: 3.933	Reactive groups: 1

Topological Properties
Globularity: 0.0819919	Sterimol/B1: 3.5697	Sterimol/B2: 3.9971	Sterimol/B3: 4.0476
Sterimol/B4: 6.92278	Sterimol/L: 14.5415

Surface and Volume Properties
Accessible surface: 493.707	Positive charged surface: 229.992	Negative charged surface: 260.168	Volume: 255.625
Hydrophobic surface: 410.494	Hydrophilic surface: 83.213

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.