MMsINC Database Search


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MMsINC code: MMs00706939

Type: Neutral
Formula: C₂₁H₁₆N₂S

SMILES:

S(Cc1ccccc1)c1nc(c2c(n1)cccc2)-c1ccccc1

InChI:

InChI=1/C21H16N2S/c1-3-9-16(10-4-1)15-24-21-22-19-14-8-7-13-18(19)20(23-21)17-11-5-2-6-12-17/h1-14H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6569 kcal/mol

Physical Properties
Molecular Weight: 328.439 g/mol	logS: -7.92064	SlogP: 5.8555	Reactive groups: 0

Topological Properties
Globularity: 0.0483014	Sterimol/B1: 3.60523	Sterimol/B2: 3.70111	Sterimol/B3: 4.39422
Sterimol/B4: 7.45002	Sterimol/L: 17.4731

Surface and Volume Properties
Accessible surface: 598.503	Positive charged surface: 312.204	Negative charged surface: 278.369	Volume: 324.875
Hydrophobic surface: 525.546	Hydrophilic surface: 72.957

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.