MMsINC Database Search


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

MMsINC code: MMs00079619

Type: Neutral
Formula: C₁₃H₁₃N₃OS

SMILES:

S(CC(=O)Nc1ccccc1)c1nc(ccn1)C

InChI:

InChI=1/C13H13N3OS/c1-10-7-8-14-13(15-10)18-9-12(17)16-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.39 kcal/mol

Physical Properties
Molecular Weight: 259.333 g/mol	logS: -4.2207	SlogP: 2.51582	Reactive groups: 0

Topological Properties
Globularity: 0.0123711	Sterimol/B1: 2.27173	Sterimol/B2: 2.71296	Sterimol/B3: 2.96549
Sterimol/B4: 5.39174	Sterimol/L: 17.3869

Surface and Volume Properties
Accessible surface: 506.262	Positive charged surface: 311.003	Negative charged surface: 195.259	Volume: 245.625
Hydrophobic surface: 400.025	Hydrophilic surface: 106.237

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.