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MMsINC code: MMs01741619

Type: Neutral
Formula: C₁₈H₁₇N₄S+

SMILES:

s1c2CC(CCc2c(C#N)c1\N=C\c1[nH+]c2c([nH]1)cccc2)C

InChI:

InChI=1/C18H16N4S/c1-11-6-7-12-13(9-19)18(23-16(12)8-11)20-10-17-21-14-4-2-3-5-15(14)22-17/h2-5,10-11H,6-8H2,1H3,(H,21,22)/p+1/b20-10+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7959 kcal/mol

Physical Properties
Molecular Weight: 321.428 g/mol	logS: -5.45672	SlogP: 3.79052	Reactive groups: 0

Topological Properties
Globularity: 0.0452349	Sterimol/B1: 2.35233	Sterimol/B2: 3.73211	Sterimol/B3: 3.9577
Sterimol/B4: 6.66204	Sterimol/L: 18.9376

Surface and Volume Properties
Accessible surface: 589.995	Positive charged surface: 379.146	Negative charged surface: 210.85	Volume: 309.125
Hydrophobic surface: 413.232	Hydrophilic surface: 176.763

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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

MMs01741620
IBS-ZINC00501800