MMsINC Database Search


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

MMsINC code: MMs02190485

Type: Neutral
Formula: C₁₄H₁₄N₂O₂S

SMILES:

s1ccnc1NC(=O)\C=C\c1ccc(OCC)cc1

InChI:

InChI=1/C14H14N2O2S/c1-2-18-12-6-3-11(4-7-12)5-8-13(17)16-14-15-9-10-19-14/h3-10H,2H2,1H3,(H,15,16,17)/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9144 kcal/mol

Physical Properties
Molecular Weight: 274.344 g/mol	logS: -3.70965	SlogP: 3.1937	Reactive groups: 0

Topological Properties
Globularity: 0.00416384	Sterimol/B1: 2.37473	Sterimol/B2: 2.37584	Sterimol/B3: 2.51361
Sterimol/B4: 5.49381	Sterimol/L: 18.7954

Surface and Volume Properties
Accessible surface: 526.892	Positive charged surface: 308.381	Negative charged surface: 218.511	Volume: 259.25
Hydrophobic surface: 418.003	Hydrophilic surface: 108.889

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.