MMsINC Database Search


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MMsINC code: MMs03003906

Type: Neutral
Formula: C₁₀H₈OS

SMILES:

S1C(C=CC1=O)c1ccccc1

InChI:

InChI=1/C10H8OS/c11-10-7-6-9(12-10)8-4-2-1-3-5-8/h1-7,9H/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2723 kcal/mol

Physical Properties
Molecular Weight: 176.239 g/mol	logS: -3.39229	SlogP: 2.6528	Reactive groups: 0

Topological Properties
Globularity: 0.106262	Sterimol/B1: 3.34748	Sterimol/B2: 3.38637	Sterimol/B3: 3.96755
Sterimol/B4: 4.45492	Sterimol/L: 11.2568

Surface and Volume Properties
Accessible surface: 359.21	Positive charged surface: 162.11	Negative charged surface: 197.1	Volume: 167.875
Hydrophobic surface: 251.846	Hydrophilic surface: 107.364

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.