MMsINC Database Search


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MMsINC code: MMs00261231

Type: Neutral
Formula: C₁₀H₁₂N₂S

SMILES:

s1c2c(nc1NCCC)cccc2

InChI:

InChI=1/C10H12N2S/c1-2-7-11-10-12-8-5-3-4-6-9(8)13-10/h3-6H,2,7H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.7318 kcal/mol

Physical Properties
Molecular Weight: 192.286 g/mol	logS: -2.99717	SlogP: 3.1182	Reactive groups: 0

Topological Properties
Globularity: 0.0143274	Sterimol/B1: 2.37572	Sterimol/B2: 2.37585	Sterimol/B3: 3.52154
Sterimol/B4: 4.3793	Sterimol/L: 14.418

Surface and Volume Properties
Accessible surface: 412.372	Positive charged surface: 257.086	Negative charged surface: 155.285	Volume: 190
Hydrophobic surface: 328.517	Hydrophilic surface: 83.855

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.