MMsINC Database Search


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

MMsINC code: MMs01222296

Type: Neutral
Formula: C₉H₉NOS

SMILES:

s1c2cc(ccc2nc1C)CO

InChI:

InChI=1/C9H9NOS/c1-6-10-8-3-2-7(5-11)4-9(8)12-6/h2-4,11H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.267 kcal/mol

Physical Properties
Molecular Weight: 179.243 g/mol	logS: -1.8333	SlogP: 2.36342	Reactive groups: 0

Topological Properties
Globularity: 0.0280104	Sterimol/B1: 2.49453	Sterimol/B2: 2.76126	Sterimol/B3: 3.5641
Sterimol/B4: 4.46642	Sterimol/L: 12.4374

Surface and Volume Properties
Accessible surface: 372.366	Positive charged surface: 219.052	Negative charged surface: 153.314	Volume: 166.75
Hydrophobic surface: 285.957	Hydrophilic surface: 86.409

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.