MMsINC Database Search


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MMsINC code: MMs02617913

Type: Neutral
Formula: C₁₄H₁₄N₄O₂S₂

SMILES:

S\1c2c(N(C)/C/1=N\NS(=O)(=O)c1ccc(N)cc1)cccc2

InChI:

InChI=1/C14H14N4O2S2/c1-18-12-4-2-3-5-13(12)21-14(18)16-17-22(19,20)11-8-6-10(15)7-9-11/h2-9,17H,15H2,1H3/b16-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.659 kcal/mol

Physical Properties
Molecular Weight: 334.424 g/mol	logS: -3.954	SlogP: 2.0602	Reactive groups: 0

Topological Properties
Globularity: 0.1111	Sterimol/B1: 3.18931	Sterimol/B2: 3.41168	Sterimol/B3: 5.15394
Sterimol/B4: 5.859	Sterimol/L: 15.4998

Surface and Volume Properties
Accessible surface: 543.037	Positive charged surface: 281.476	Negative charged surface: 261.56	Volume: 283.5
Hydrophobic surface: 346.086	Hydrophilic surface: 196.951

Pharmacophoric Properties
Hydrogen bond donors: 2	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.