MMsINC Database Search


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MMsINC code: MMs01693850

Type: Neutral
Formula: C₂₁H₁₅N₄S+

SMILES:

s1c2ncnc(-n3cc([nH+]c3)-c3ccccc3)c2cc1-c1ccccc1

InChI:

InChI=1/C21H14N4S/c1-3-7-15(8-4-1)18-12-25(14-24-18)20-17-11-19(16-9-5-2-6-10-16)26-21(17)23-13-22-20/h1-14H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2604 kcal/mol

Physical Properties
Molecular Weight: 355.445 g/mol	logS: -7.95199	SlogP: 4.6301	Reactive groups: 0

Topological Properties
Globularity: 0.0250689	Sterimol/B1: 2.75721	Sterimol/B2: 2.83072	Sterimol/B3: 3.21144
Sterimol/B4: 8.36923	Sterimol/L: 19.0589

Surface and Volume Properties
Accessible surface: 616.955	Positive charged surface: 363.958	Negative charged surface: 247.947	Volume: 338.25
Hydrophobic surface: 479.555	Hydrophilic surface: 137.4

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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: 0

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Ions/Tautomers related molecules

MMs01693851
ENAMINE-ZINC06653696