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MMsINC code: MMs00829018

Type: Neutral
Formula: C₂₃H₁₈N₃S+

SMILES:

S(c1ccc(cc1)\C=C(/C#N)\c1[nH+]c2cc(ccc2[nH]1)C)c1ccccc1

InChI:

InChI=1/C23H17N3S/c1-16-7-12-21-22(13-16)26-23(25-21)18(15-24)14-17-8-10-20(11-9-17)27-19-5-3-2-4-6-19/h2-14H,1H3,(H,25,26)/p+1/b18-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5319 kcal/mol

Physical Properties
Molecular Weight: 368.484 g/mol	logS: -7.56543	SlogP: 5.5058	Reactive groups: 0

Topological Properties
Globularity: 0.0729623	Sterimol/B1: 2.04243	Sterimol/B2: 3.80978	Sterimol/B3: 4.03808
Sterimol/B4: 10.7547	Sterimol/L: 17.1042

Surface and Volume Properties
Accessible surface: 651.244	Positive charged surface: 365.442	Negative charged surface: 285.801	Volume: 367.25
Hydrophobic surface: 501.963	Hydrophilic surface: 149.281

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00829019
CHEMBRIDGE-ZINC05028051