MMsINC Database Search


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MMsINC code: MMs02809942

Type: Neutral
Formula: C₂₀H₁₆N₄OS

SMILES:

S\1C=C(N(Cc2occc2)/C/1=N/N=C/c1ccncc1)c1ccccc1

InChI:

InChI=1/C20H16N4OS/c1-2-5-17(6-3-1)19-15-26-20(24(19)14-18-7-4-12-25-18)23-22-13-16-8-10-21-11-9-16/h1-13,15H,14H2/b22-13+,23-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.046 kcal/mol

Physical Properties
Molecular Weight: 360.441 g/mol	logS: -4.72735	SlogP: 4.8785	Reactive groups: 0

Topological Properties
Globularity: 0.140506	Sterimol/B1: 3.11962	Sterimol/B2: 3.33668	Sterimol/B3: 5.89308
Sterimol/B4: 7.42546	Sterimol/L: 15.9635

Surface and Volume Properties
Accessible surface: 581.572	Positive charged surface: 336.774	Negative charged surface: 244.799	Volume: 340.625
Hydrophobic surface: 468.053	Hydrophilic surface: 113.519

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.