MMsINC Database Search


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MMsINC code: MMs01475406

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₂S

SMILES:

Clc1ccccc1N1C(=O)c2c(N=C1SCC(=O)NCC(C)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4213 kcal/mol

Physical Properties
Molecular Weight: 401.918 g/mol	logS: -6.59477	SlogP: 4.4933	Reactive groups: 0

Topological Properties
Globularity: 0.0463223	Sterimol/B1: 2.76398	Sterimol/B2: 5.67773	Sterimol/B3: 5.98757
Sterimol/B4: 8.21071	Sterimol/L: 16.8886

Surface and Volume Properties
Accessible surface: 667.054	Positive charged surface: 378.012	Negative charged surface: 289.042	Volume: 366
Hydrophobic surface: 531.955	Hydrophilic surface: 135.099

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.