MMsINC Database Search


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

MMsINC code: MMs01228056

Type: Neutral
Formula: C₉H₉NOS

SMILES:

s1c2c(nc1C(O)C)cccc2

InChI:

InChI=1/C9H9NOS/c1-6(11)9-10-7-4-2-3-5-8(7)12-9/h2-6,11H,1H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7778 kcal/mol

Physical Properties
Molecular Weight: 179.243 g/mol	logS: -2.00004	SlogP: 2.4451	Reactive groups: 0

Topological Properties
Globularity: 0.0626747	Sterimol/B1: 2.22207	Sterimol/B2: 3.88145	Sterimol/B3: 4.00064
Sterimol/B4: 4.1008	Sterimol/L: 11.8657

Surface and Volume Properties
Accessible surface: 370.054	Positive charged surface: 209.47	Negative charged surface: 160.585	Volume: 166.375
Hydrophobic surface: 279.737	Hydrophilic surface: 90.317

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.