MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02674357

Type: Neutral
Formula: C₉H₁₂OS

SMILES:

S(Cc1ccccc1OC)C

InChI:

InChI=1/C9H12OS/c1-10-9-6-4-3-5-8(9)7-11-2/h3-6H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1329 kcal/mol

Physical Properties
Molecular Weight: 168.26 g/mol	logS: -2.4007	SlogP: 2.8246	Reactive groups: 0

Topological Properties
Globularity: 0.0566013	Sterimol/B1: 2.47974	Sterimol/B2: 2.6069	Sterimol/B3: 3.21393
Sterimol/B4: 7.45736	Sterimol/L: 11.3122

Surface and Volume Properties
Accessible surface: 382.472	Positive charged surface: 252.823	Negative charged surface: 129.649	Volume: 173.25
Hydrophobic surface: 338.831	Hydrophilic surface: 43.641

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.