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MMsINC code: MMs00785825

Type: Neutral
Formula: C₂₀H₂₀ClN₃OS

SMILES:

Clc1c2c(sc1C(=O)Nc1ccccc1N1CCN(CC1)C)cccc2

InChI:

InChI=1/C20H20ClN3OS/c1-23-10-12-24(13-11-23)16-8-4-3-7-15(16)22-20(25)19-18(21)14-6-2-5-9-17(14)26-19/h2-9H,10-13H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.927 kcal/mol

Physical Properties
Molecular Weight: 385.919 g/mol	logS: -5.71665	SlogP: 4.5588	Reactive groups: 0

Topological Properties
Globularity: 0.0567708	Sterimol/B1: 1.969	Sterimol/B2: 3.45446	Sterimol/B3: 3.88347
Sterimol/B4: 10.6611	Sterimol/L: 15.4555

Surface and Volume Properties
Accessible surface: 619.159	Positive charged surface: 380.237	Negative charged surface: 233.673	Volume: 355.625
Hydrophobic surface: 581.812	Hydrophilic surface: 37.347

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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

MMs00785826
CHEMBRIDGE-ZINC04757840