MMsINC Database Search


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MMsINC code: MMs00592515

Type: Neutral
Formula: C₁₉H₁₆N₂S

SMILES:

s1cc(nc1-c1c2c([nH]c1)cccc2)-c1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9581 kcal/mol

Physical Properties
Molecular Weight: 304.417 g/mol	logS: -6.61439	SlogP: 5.52077	Reactive groups: 0

Topological Properties
Globularity: 0.0110433	Sterimol/B1: 2.04607	Sterimol/B2: 3.4582	Sterimol/B3: 3.82695
Sterimol/B4: 5.19164	Sterimol/L: 18.7894

Surface and Volume Properties
Accessible surface: 555.098	Positive charged surface: 290.235	Negative charged surface: 259.967	Volume: 301.25
Hydrophobic surface: 469.224	Hydrophilic surface: 85.874

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.