MMsINC Database Search


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MMsINC code: MMs02029336

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₂S

SMILES:

Clc1ccccc1CNC(=O)CSc1nccn1-c1cc(ccc1OC)C

InChI:

InChI=1/C20H20ClN3O2S/c1-14-7-8-18(26-2)17(11-14)24-10-9-22-20(24)27-13-19(25)23-12-15-5-3-4-6-16(15)21/h3-11H,12-13H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1507 kcal/mol

Physical Properties
Molecular Weight: 401.918 g/mol	logS: -6.52917	SlogP: 4.51762	Reactive groups: 0

Topological Properties
Globularity: 0.0820551	Sterimol/B1: 2.31613	Sterimol/B2: 3.78964	Sterimol/B3: 6.00024
Sterimol/B4: 7.034	Sterimol/L: 19.7155

Surface and Volume Properties
Accessible surface: 687.853	Positive charged surface: 424.268	Negative charged surface: 263.585	Volume: 371.75
Hydrophobic surface: 585.948	Hydrophilic surface: 101.905

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.