MMsINC Database Search


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MMsINC code: MMs02645423

Type: Neutral
Formula: C₂₂H₁₄N₂S

SMILES:

s1cccc1-c1cc(nc2c1c1c(cc2)cccc1)-c1cccnc1

InChI:

InChI=1/C22H14N2S/c1-2-7-17-15(5-1)9-10-19-22(17)18(21-8-4-12-25-21)13-20(24-19)16-6-3-11-23-14-16/h1-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.497 kcal/mol

Physical Properties
Molecular Weight: 338.434 g/mol	logS: -7.03727	SlogP: 6.1785	Reactive groups: 0

Topological Properties
Globularity: 0.0215435	Sterimol/B1: 3.34172	Sterimol/B2: 3.75046	Sterimol/B3: 4.25754
Sterimol/B4: 7.44628	Sterimol/L: 16.069

Surface and Volume Properties
Accessible surface: 552.635	Positive charged surface: 297.15	Negative charged surface: 235.666	Volume: 321.25
Hydrophobic surface: 517.205	Hydrophilic surface: 35.43

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: 0

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Ions/Tautomers related molecules: no related molecules available.