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MMsINC code: MMs01972837

Type: Neutral
Formula: C₂₀H₂₀N₃S+

SMILES:

s1cccc1C(Nc1[nH+]ccc(c1)C)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C20H19N3S/c1-13-9-10-21-18(12-13)23-20(17-8-5-11-24-17)19-14(2)22-16-7-4-3-6-15(16)19/h3-12,20,22H,1-2H3,(H,21,23)/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5442 kcal/mol

Physical Properties
Molecular Weight: 334.467 g/mol	logS: -4.62975	SlogP: 4.95734	Reactive groups: 0

Topological Properties
Globularity: 0.243871	Sterimol/B1: 4.23774	Sterimol/B2: 4.91349	Sterimol/B3: 5.93767
Sterimol/B4: 6.40785	Sterimol/L: 15.0695

Surface and Volume Properties
Accessible surface: 593.26	Positive charged surface: 355.641	Negative charged surface: 234.136	Volume: 335.625
Hydrophobic surface: 509.238	Hydrophilic surface: 84.022

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

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Ions/Tautomers related molecules

MMs01972838
IFLAB-ZINC00072129