MMsINC Database Search


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MMsINC code: MMs00168430

Type: Neutral
Formula: C₂₀H₂₂ClN₅OS

SMILES:

Clc1ccc(NCc2nnc(SCC(=O)Nc3ccc(cc3)C)n2CC)cc1

InChI:

InChI=1/C20H22ClN5OS/c1-3-26-18(12-22-16-10-6-15(21)7-11-16)24-25-20(26)28-13-19(27)23-17-8-4-14(2)5-9-17/h4-11,22H,3,12-13H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0601 kcal/mol

Physical Properties
Molecular Weight: 415.949 g/mol	logS: -6.42856	SlogP: 5.13552	Reactive groups: 0

Topological Properties
Globularity: 0.0258664	Sterimol/B1: 2.26338	Sterimol/B2: 3.48322	Sterimol/B3: 3.58561
Sterimol/B4: 7.186	Sterimol/L: 24.6322

Surface and Volume Properties
Accessible surface: 726.337	Positive charged surface: 394.392	Negative charged surface: 331.945	Volume: 388.125
Hydrophobic surface: 569.79	Hydrophilic surface: 156.547

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.