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MMsINC code: MMs01735513

Type: Neutral
Formula: C₁₅H₁₁N₈S+

SMILES:

S1c2n(N=C1c1nccnc1)c(nn2)Cn1c2c([nH+]c1)cccc2

InChI:

InChI=1/C15H10N8S/c1-2-4-12-10(3-1)18-9-22(12)8-13-19-20-15-23(13)21-14(24-15)11-7-16-5-6-17-11/h1-7,9H,8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4373 kcal/mol

Physical Properties
Molecular Weight: 335.375 g/mol	logS: -2.94124	SlogP: 1.4672	Reactive groups: 0

Topological Properties
Globularity: 0.0447801	Sterimol/B1: 2.62539	Sterimol/B2: 4.15319	Sterimol/B3: 4.45208
Sterimol/B4: 5.19433	Sterimol/L: 17.3993

Surface and Volume Properties
Accessible surface: 547.993	Positive charged surface: 359.269	Negative charged surface: 188.725	Volume: 291.875
Hydrophobic surface: 363.293	Hydrophilic surface: 184.7

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: 1

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Ions/Tautomers related molecules

MMs01735514
IBS-ZINC00383147