MMsINC Database Search


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MMsINC code: MMs02344781

Type: Neutral
Formula: C₁₀H₁₀OS

SMILES:

s1c2c(cc1CCO)cccc2

InChI:

InChI=1/C10H10OS/c11-6-5-9-7-8-3-1-2-4-10(8)12-9/h1-4,7,11H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1593 kcal/mol

Physical Properties
Molecular Weight: 178.255 g/mol	logS: -2.87072	SlogP: 2.43607	Reactive groups: 0

Topological Properties
Globularity: 0.0498584	Sterimol/B1: 2.39457	Sterimol/B2: 3.07872	Sterimol/B3: 3.09961
Sterimol/B4: 4.77802	Sterimol/L: 12.6887

Surface and Volume Properties
Accessible surface: 381.494	Positive charged surface: 221.372	Negative charged surface: 154.586	Volume: 173.375
Hydrophobic surface: 327.754	Hydrophilic surface: 53.74

Pharmacophoric Properties
Hydrogen bond donors: 1	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.