MMsINC Database Search


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

MMsINC code: MMs02269157

Type: Neutral
Formula: C₁₃H₁₂N₂S

SMILES:

S=C(Nc1ccc(cc1)-c1ccccc1)N

InChI:

InChI=1/C13H12N2S/c14-13(16)15-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H3,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6371 kcal/mol

Physical Properties
Molecular Weight: 228.319 g/mol	logS: -4.99563	SlogP: 3.0091	Reactive groups: 0

Topological Properties
Globularity: 0.0122358	Sterimol/B1: 2.52795	Sterimol/B2: 3.60575	Sterimol/B3: 3.63814
Sterimol/B4: 4.21503	Sterimol/L: 15.0069

Surface and Volume Properties
Accessible surface: 443.258	Positive charged surface: 219.192	Negative charged surface: 213.252	Volume: 223.375
Hydrophobic surface: 293.59	Hydrophilic surface: 149.668

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.