MMsINC Database Search


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

MMsINC code: MMs03233172

Type: Neutral
Formula: C₁₁H₁₄N₂OS

SMILES:

S(CC)c1nc2cc(OC)ccc2n1C

InChI:

InChI=1/C11H14N2OS/c1-4-15-11-12-9-7-8(14-3)5-6-10(9)13(11)2/h5-7H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7865 kcal/mol

Physical Properties
Molecular Weight: 222.312 g/mol	logS: -3.69932	SlogP: 3.0531	Reactive groups: 0

Topological Properties
Globularity: 0.0174821	Sterimol/B1: 2.3758	Sterimol/B2: 2.50797	Sterimol/B3: 2.85481
Sterimol/B4: 6.00259	Sterimol/L: 14.7196

Surface and Volume Properties
Accessible surface: 450.022	Positive charged surface: 325.682	Negative charged surface: 124.34	Volume: 217.5
Hydrophobic surface: 359.877	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.