MMsINC Database Search


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MMsINC code: MMs00236630

Type: Neutral
Formula: C₂₀H₁₄ClN₃OS

SMILES:

Clc1ccc(cc1)C(=O)CSc1ncccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H14ClN3OS/c21-14-9-7-13(8-10-14)18(25)12-26-20-15(4-3-11-22-20)19-23-16-5-1-2-6-17(16)24-19/h1-11H,12H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5796 kcal/mol

Physical Properties
Molecular Weight: 379.871 g/mol	logS: -7.3983	SlogP: 5.2533	Reactive groups: 0

Topological Properties
Globularity: 0.0020314	Sterimol/B1: 2.37087	Sterimol/B2: 2.37921	Sterimol/B3: 3.40195
Sterimol/B4: 9.08634	Sterimol/L: 19.3292

Surface and Volume Properties
Accessible surface: 625.369	Positive charged surface: 325.628	Negative charged surface: 299.741	Volume: 342.125
Hydrophobic surface: 538.555	Hydrophilic surface: 86.814

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.