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MMsINC code: MMs00235678

Type: Neutral
Formula: C₂₀H₂₂ClN₄S+

SMILES:

Clc1cc2[nH+]c([nH]c2cc1)C1CCN(CC1)C(=S)NCc1ccccc1

InChI:

InChI=1/C20H21ClN4S/c21-16-6-7-17-18(12-16)24-19(23-17)15-8-10-25(11-9-15)20(26)22-13-14-4-2-1-3-5-14/h1-7,12,15H,8-11,13H2,(H,22,26)(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5297 kcal/mol

Physical Properties
Molecular Weight: 385.943 g/mol	logS: -5.93755	SlogP: 4.1559	Reactive groups: 0

Topological Properties
Globularity: 0.0795379	Sterimol/B1: 2.53412	Sterimol/B2: 3.03008	Sterimol/B3: 5.16065
Sterimol/B4: 8.44038	Sterimol/L: 18.6023

Surface and Volume Properties
Accessible surface: 665.629	Positive charged surface: 390.56	Negative charged surface: 275.069	Volume: 367.75
Hydrophobic surface: 536.235	Hydrophilic surface: 129.394

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

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Ions/Tautomers related molecules

MMs00235679
ASINEX-ZINC01327044