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MMsINC code: MMs01582296

Type: Neutral
Formula: C₂₁H₁₅N₄S+

SMILES:

s1c2c(nc1\C(=C/c1ccncc1)\c1[nH+]c3c([nH]1)cccc3)cccc2

InChI:

InChI=1/C21H14N4S/c1-2-6-17-16(5-1)23-20(24-17)15(13-14-9-11-22-12-10-14)21-25-18-7-3-4-8-19(18)26-21/h1-13H,(H,23,24)/p+1/b15-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.658 kcal/mol

Physical Properties
Molecular Weight: 355.445 g/mol	logS: -4.89557	SlogP: 4.39289	Reactive groups: 0

Topological Properties
Globularity: 0.0782536	Sterimol/B1: 2.76053	Sterimol/B2: 3.19841	Sterimol/B3: 4.08694
Sterimol/B4: 9.0925	Sterimol/L: 15.4297

Surface and Volume Properties
Accessible surface: 599.57	Positive charged surface: 366.376	Negative charged surface: 233.193	Volume: 335.625
Hydrophobic surface: 521.745	Hydrophilic surface: 77.825

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: 1

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Ions/Tautomers related molecules

MMs01582297
ENAMINE-ZINC05070005