MMsINC Database Search


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MMsINC code: MMs01372615

Type: Neutral
Formula: C₁₉H₁₆N₂S

SMILES:

s1cc(nc1-c1ccccc1)-c1c2c([nH]c1)c(ccc2)CC

InChI:

InChI=1/C19H16N2S/c1-2-13-9-6-10-15-16(11-20-18(13)15)17-12-22-19(21-17)14-7-4-3-5-8-14/h3-12,20H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1041 kcal/mol

Physical Properties
Molecular Weight: 304.417 g/mol	logS: -6.30094	SlogP: 5.52077	Reactive groups: 0

Topological Properties
Globularity: 0.014852	Sterimol/B1: 2.07361	Sterimol/B2: 3.48662	Sterimol/B3: 4.38685
Sterimol/B4: 5.74034	Sterimol/L: 17.12

Surface and Volume Properties
Accessible surface: 539.826	Positive charged surface: 273.337	Negative charged surface: 256.244	Volume: 302.625
Hydrophobic surface: 457.787	Hydrophilic surface: 82.039

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.