MMsINC Database Search


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

MMsINC code: MMs01749144

Type: Neutral
Formula: C₁₄H₁₇NOS

SMILES:

Sc1c2c(nc(C)c1CCC)c(OC)ccc2

InChI:

InChI=1/C14H17NOS/c1-4-6-10-9(2)15-13-11(14(10)17)7-5-8-12(13)16-3/h5,7-8H,4,6H2,1-3H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5047 kcal/mol

Physical Properties
Molecular Weight: 247.362 g/mol	logS: -4.54608	SlogP: 3.79299	Reactive groups: 0

Topological Properties
Globularity: 0.0418891	Sterimol/B1: 2.45828	Sterimol/B2: 3.37348	Sterimol/B3: 4.79155
Sterimol/B4: 4.85311	Sterimol/L: 13.7757

Surface and Volume Properties
Accessible surface: 470.771	Positive charged surface: 309.243	Negative charged surface: 156.349	Volume: 247.625
Hydrophobic surface: 386.889	Hydrophilic surface: 83.882

Pharmacophoric Properties
Hydrogen bond donors: 0	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.