MMsINC Database Search


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MMsINC code: MMs00848274

Type: Neutral
Formula: C₁₄H₁₀OS

SMILES:

s1c2c(cc(cc2)C(=O)C)c2c1cccc2

InChI:

InChI=1/C14H10OS/c1-9(15)10-6-7-14-12(8-10)11-4-2-3-5-13(11)16-14/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9701 kcal/mol

Physical Properties
Molecular Weight: 226.299 g/mol	logS: -5.04426	SlogP: 4.2571	Reactive groups: 0

Topological Properties
Globularity: 0.00565331	Sterimol/B1: 2.18485	Sterimol/B2: 2.51218	Sterimol/B3: 3.45939
Sterimol/B4: 5.30869	Sterimol/L: 13.834

Surface and Volume Properties
Accessible surface: 422.958	Positive charged surface: 197.223	Negative charged surface: 215.111	Volume: 215.625
Hydrophobic surface: 381.894	Hydrophilic surface: 41.064

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.