MMsINC Database Search


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

MMsINC code: MMs00165183

Type: Neutral
Formula: C₁₂H₁₄N₂O₂S

SMILES:

S1CC(O)Cn2c3cc(OCC)ccc3nc12

InChI:

InChI=1/C12H14N2O2S/c1-2-16-9-3-4-10-11(5-9)14-6-8(15)7-17-12(14)13-10/h3-5,8,15H,2,6-7H2,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7434 kcal/mol

Physical Properties
Molecular Weight: 250.322 g/mol	logS: -3.64562	SlogP: 2.168	Reactive groups: 0

Topological Properties
Globularity: 0.0239167	Sterimol/B1: 2.53872	Sterimol/B2: 2.93327	Sterimol/B3: 2.97478
Sterimol/B4: 6.20375	Sterimol/L: 15.0717

Surface and Volume Properties
Accessible surface: 460.741	Positive charged surface: 293.989	Negative charged surface: 166.753	Volume: 230
Hydrophobic surface: 299.034	Hydrophilic surface: 161.707

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.