MMsINC Database Search


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MMsINC code: MMs00020477

Type: Neutral
Formula: C₁₀H₈OS

SMILES:

s1c2c(cccc2)c(C)c1C=O

InChI:

InChI=1/C10H8OS/c1-7-8-4-2-3-5-9(8)12-10(7)6-11/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5105 kcal/mol

Physical Properties
Molecular Weight: 176.239 g/mol	logS: -3.20481	SlogP: 3.02222	Reactive groups: 1

Topological Properties
Globularity: 0.0136315	Sterimol/B1: 2.18157	Sterimol/B2: 2.23467	Sterimol/B3: 2.51188
Sterimol/B4: 6.00822	Sterimol/L: 10.9746

Surface and Volume Properties
Accessible surface: 349.776	Positive charged surface: 167.289	Negative charged surface: 177.193	Volume: 166.875
Hydrophobic surface: 287.902	Hydrophilic surface: 61.874

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.