MMsINC Database Search


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

MMsINC code: MMs01463060

Type: Neutral
Formula: C₁₄H₁₅N₃O₂S

SMILES:

S(CC(=O)Nc1ccccc1OCC)c1ncccn1

InChI:

InChI=1/C14H15N3O2S/c1-2-19-12-7-4-3-6-11(12)17-13(18)10-20-14-15-8-5-9-16-14/h3-9H,2,10H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0874 kcal/mol

Physical Properties
Molecular Weight: 289.359 g/mol	logS: -4.2849	SlogP: 2.6061	Reactive groups: 0

Topological Properties
Globularity: 0.0136423	Sterimol/B1: 2.02529	Sterimol/B2: 2.5906	Sterimol/B3: 2.76579
Sterimol/B4: 8.89212	Sterimol/L: 16.0789

Surface and Volume Properties
Accessible surface: 547.207	Positive charged surface: 369.803	Negative charged surface: 177.404	Volume: 270.25
Hydrophobic surface: 416.673	Hydrophilic surface: 130.534

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.