MMsINC Database Search


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

MMsINC code: MMs03233035

Type: Neutral
Formula: C₁₃H₁₈N₂OS

SMILES:

S(CCCC)c1nc2cc(OC)ccc2n1C

InChI:

InChI=1/C13H18N2OS/c1-4-5-8-17-13-14-11-9-10(16-3)6-7-12(11)15(13)2/h6-7,9H,4-5,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6978 kcal/mol

Physical Properties
Molecular Weight: 250.366 g/mol	logS: -4.41631	SlogP: 3.8333	Reactive groups: 0

Topological Properties
Globularity: 0.0152241	Sterimol/B1: 2.37498	Sterimol/B2: 2.50871	Sterimol/B3: 3.34206
Sterimol/B4: 6.1499	Sterimol/L: 16.6295

Surface and Volume Properties
Accessible surface: 511.054	Positive charged surface: 378.008	Negative charged surface: 133.047	Volume: 251.125
Hydrophobic surface: 420.909	Hydrophilic surface: 90.145

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.