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MMsINC code: MMs01582291

Type: Neutral
Formula: C₂₁H₁₅N₄S+

SMILES:

s1c2c(nc1\C(=C/c1cccnc1)\c1[nH+]c3c([nH]1)cccc3)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8383 kcal/mol

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

Topological Properties
Globularity: 0.0715802	Sterimol/B1: 2.42701	Sterimol/B2: 2.98852	Sterimol/B3: 3.92193
Sterimol/B4: 9.55701	Sterimol/L: 15.373

Surface and Volume Properties
Accessible surface: 609.133	Positive charged surface: 366.319	Negative charged surface: 242.814	Volume: 335.875
Hydrophobic surface: 527.033	Hydrophilic surface: 82.1

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

MMs01582292
ENAMINE-ZINC05069995