MMsINC Database Search


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

MMsINC code: MMs01251735

Type: Neutral
Formula: C₉H₁₁NO₂S

SMILES:

S=C(N)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C9H11NO2S/c1-11-7-4-3-6(9(10)13)5-8(7)12-2/h3-5H,1-2H3,(H2,10,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1828 kcal/mol

Physical Properties
Molecular Weight: 197.258 g/mol	logS: -2.79115	SlogP: 1.338	Reactive groups: 0

Topological Properties
Globularity: 0.0398152	Sterimol/B1: 2.47099	Sterimol/B2: 2.8521	Sterimol/B3: 3.37255
Sterimol/B4: 6.93173	Sterimol/L: 12.1819

Surface and Volume Properties
Accessible surface: 401.314	Positive charged surface: 271.509	Negative charged surface: 129.806	Volume: 183.75
Hydrophobic surface: 255.818	Hydrophilic surface: 145.496

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