MMsINC Database Search


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MMsINC code: MMs01252092

Type: Neutral
Formula: C₁₀H₁₂N₂S

SMILES:

S1CCN=C1Nc1ccccc1C

InChI:

InChI=1/C10H12N2S/c1-8-4-2-3-5-9(8)12-10-11-6-7-13-10/h2-5H,6-7H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.928 kcal/mol

Physical Properties
Molecular Weight: 192.286 g/mol	logS: -3.03889	SlogP: 2.50972	Reactive groups: 0

Topological Properties
Globularity: 0.0590671	Sterimol/B1: 1.969	Sterimol/B2: 2.89696	Sterimol/B3: 2.96416
Sterimol/B4: 6.79819	Sterimol/L: 11.5174

Surface and Volume Properties
Accessible surface: 394.523	Positive charged surface: 259.8	Negative charged surface: 134.723	Volume: 189.5
Hydrophobic surface: 323.533	Hydrophilic surface: 70.99

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.