MMsINC Database Search


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MMsINC code: MMs00061985

Type: Neutral
Formula: C₁₆H₁₆N₄S+2

SMILES:

S(Cc1[nH+]c2c([nH]1)cccc2)c1[nH+]c2c(n1C)cccc2

InChI:

InChI=1/C16H14N4S/c1-20-14-9-5-4-8-13(14)19-16(20)21-10-15-17-11-6-2-3-7-12(11)18-15/h2-9H,10H2,1H3,(H,17,18)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2355 kcal/mol

Physical Properties
Molecular Weight: 296.398 g/mol	logS: -5.29237	SlogP: 3.2057	Reactive groups: 0

Topological Properties
Globularity: 0.0172414	Sterimol/B1: 2.16501	Sterimol/B2: 2.69258	Sterimol/B3: 3.27611
Sterimol/B4: 6.62556	Sterimol/L: 17.6606

Surface and Volume Properties
Accessible surface: 550.235	Positive charged surface: 361.12	Negative charged surface: 189.115	Volume: 282.625
Hydrophobic surface: 376.661	Hydrophilic surface: 173.574

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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

MMs00061986
ASINEX-ZINC00037801