MMsINC Database Search


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

MMsINC code: MMs00046136

Type: Neutral
Formula: C₉H₉NO₂S

SMILES:

S=C(N)C1Oc2c(OC1)cccc2

InChI:

InChI=1/C9H9NO2S/c10-9(13)8-5-11-6-3-1-2-4-7(6)12-8/h1-4,8H,5H2,(H2,10,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9139 kcal/mol

Physical Properties
Molecular Weight: 195.242 g/mol	logS: -2.96643	SlogP: 1.1125	Reactive groups: 0

Topological Properties
Globularity: 0.0362624	Sterimol/B1: 2.86017	Sterimol/B2: 3.22811	Sterimol/B3: 3.4272
Sterimol/B4: 4.89084	Sterimol/L: 12.0379

Surface and Volume Properties
Accessible surface: 379.233	Positive charged surface: 212.911	Negative charged surface: 166.322	Volume: 172.5
Hydrophobic surface: 236.609	Hydrophilic surface: 142.624

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.