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MMsINC code: MMs00872555

Type: Neutral
Formula: C₂₅H₂₀N₃S+

SMILES:

s1cccc1C1n2c([nH+]c3c2cccc3)-c2c(N1Cc1ccccc1)cccc2

InChI:

InChI=1/C25H19N3S/c1-2-9-18(10-3-1)17-27-21-13-6-4-11-19(21)24-26-20-12-5-7-14-22(20)28(24)25(27)23-15-8-16-29-23/h1-16,25H,17H2/p+1/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5371 kcal/mol

Physical Properties
Molecular Weight: 394.522 g/mol	logS: -7.65931	SlogP: 6.1129	Reactive groups: 0

Topological Properties
Globularity: 0.604103	Sterimol/B1: 2.71954	Sterimol/B2: 3.05735	Sterimol/B3: 8.82692
Sterimol/B4: 9.91492	Sterimol/L: 12.5005

Surface and Volume Properties
Accessible surface: 636.121	Positive charged surface: 344.127	Negative charged surface: 291.993	Volume: 387.125
Hydrophobic surface: 596.116	Hydrophilic surface: 40.005

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

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Ions/Tautomers related molecules

MMs00872556
CHEMDIV-ZINC02258209