MMsINC Database Search


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MMsINC code: MMs03093391

Type: Neutral
Formula: C₁₃H₈OS

SMILES:

s1c2c(cc1)C(=O)c1c(C=C2)cccc1

InChI:

InChI=1/C13H8OS/c14-13-10-4-2-1-3-9(10)5-6-12-11(13)7-8-15-12/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7123 kcal/mol

Physical Properties
Molecular Weight: 212.272 g/mol	logS: -3.86614	SlogP: 3.4629	Reactive groups: 0

Topological Properties
Globularity: 1.19056e-07	Sterimol/B1: 2.1842	Sterimol/B2: 2.1858	Sterimol/B3: 4.20165
Sterimol/B4: 4.4186	Sterimol/L: 12.6646

Surface and Volume Properties
Accessible surface: 388.877	Positive charged surface: 167.894	Negative charged surface: 220.983	Volume: 196.5
Hydrophobic surface: 355.749	Hydrophilic surface: 33.128

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.