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MMsINC code: MMs01345602

Type: Neutral
Formula: C₁₇H₁₇N₆S₂+

SMILES:

s1c(nnc1SCc1[nH+]c2n(c1)C=CC=N2)Nc1ccc(cc1C)C

InChI:

InChI=1/C17H16N6S2/c1-11-4-5-14(12(2)8-11)20-16-21-22-17(25-16)24-10-13-9-23-7-3-6-18-15(23)19-13/h3-9H,10H2,1-2H3,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4099 kcal/mol

Physical Properties
Molecular Weight: 369.497 g/mol	logS: -6.77559	SlogP: 4.25944	Reactive groups: 0

Topological Properties
Globularity: 0.0218352	Sterimol/B1: 2.44576	Sterimol/B2: 3.5497	Sterimol/B3: 3.69019
Sterimol/B4: 6.50662	Sterimol/L: 21.5568

Surface and Volume Properties
Accessible surface: 644.808	Positive charged surface: 403.035	Negative charged surface: 241.773	Volume: 339.75
Hydrophobic surface: 435.529	Hydrophilic surface: 209.279

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01345603
ENAMINE-ZINC03276797