MMsINC Database Search


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MMsINC code: MMs00588283

Type: Neutral
Formula: C₁₃H₁₂N₂S

SMILES:

S=C(NCc1ccccc1)c1ncccc1

InChI:

InChI=1/C13H12N2S/c16-13(12-8-4-5-9-14-12)15-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4567 kcal/mol

Physical Properties
Molecular Weight: 228.319 g/mol	logS: -3.42865	SlogP: 2.8133	Reactive groups: 0

Topological Properties
Globularity: 0.0745413	Sterimol/B1: 3.39927	Sterimol/B2: 3.61717	Sterimol/B3: 3.61847
Sterimol/B4: 6.17719	Sterimol/L: 14.3582

Surface and Volume Properties
Accessible surface: 460.737	Positive charged surface: 256.087	Negative charged surface: 204.65	Volume: 227.375
Hydrophobic surface: 370.394	Hydrophilic surface: 90.343

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

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Ions/Tautomers related molecules: no related molecules available.