MMsINC Database Search


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MMsINC code: MMs01410391

Type: Neutral
Formula: C₂₀H₁₇ClN₄OS

SMILES:

Clc1cc2[nH]c(SCC(=O)N(CC)c3c4c(ccc3)cccc4)nc2nc1

InChI:

InChI=1/C20H17ClN4OS/c1-2-25(17-9-5-7-13-6-3-4-8-15(13)17)18(26)12-27-20-23-16-10-14(21)11-22-19(16)24-20/h3-11H,2,12H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.593 kcal/mol

Physical Properties
Molecular Weight: 396.902 g/mol	logS: -8.23646	SlogP: 4.9097	Reactive groups: 0

Topological Properties
Globularity: 0.0778759	Sterimol/B1: 2.47992	Sterimol/B2: 3.59176	Sterimol/B3: 5.96843
Sterimol/B4: 6.18708	Sterimol/L: 19.9495

Surface and Volume Properties
Accessible surface: 636.49	Positive charged surface: 327.32	Negative charged surface: 300.61	Volume: 357.125
Hydrophobic surface: 482.627	Hydrophilic surface: 153.863

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.