MMsINC Database Search


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MMsINC code: MMs00021442

Type: Neutral
Formula: C₉H₁₂OS

SMILES:

S(Cc1ccccc1)CCO

InChI:

InChI=1/C9H12OS/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.503 kcal/mol

Physical Properties
Molecular Weight: 168.26 g/mol	logS: -2.14778	SlogP: 2.1785	Reactive groups: 0

Topological Properties
Globularity: 0.0609989	Sterimol/B1: 2.25883	Sterimol/B2: 3.57618	Sterimol/B3: 3.61747
Sterimol/B4: 3.618	Sterimol/L: 13.7205

Surface and Volume Properties
Accessible surface: 389.949	Positive charged surface: 250.701	Negative charged surface: 139.249	Volume: 171.125
Hydrophobic surface: 302.834	Hydrophilic surface: 87.115

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.