MMsINC Database Search


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MMsINC code: MMs03385012

Type: Neutral
Formula: C₂₁H₁₈N₃S+

SMILES:

s1cc([n+](-c2ccccc2)c1Nc1nccc(c1)C)-c1ccccc1

InChI:

InChI=1/C21H17N3S/c1-16-12-13-22-20(14-16)23-21-24(18-10-6-3-7-11-18)19(15-25-21)17-8-4-2-5-9-17/h2-15H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.885 kcal/mol

Physical Properties
Molecular Weight: 344.462 g/mol	logS: -6.09227	SlogP: 5.13882	Reactive groups: 0

Topological Properties
Globularity: 0.039243	Sterimol/B1: 3.32125	Sterimol/B2: 3.63411	Sterimol/B3: 5.15084
Sterimol/B4: 5.97549	Sterimol/L: 17.1449

Surface and Volume Properties
Accessible surface: 583.438	Positive charged surface: 343.033	Negative charged surface: 240.406	Volume: 335.875
Hydrophobic surface: 558.561	Hydrophilic surface: 24.877

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: no related molecules available.