MMsINC Database Search


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MMsINC code: MMs01010470

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₂S

SMILES:

Clc1cnc(SCc2ccccc2C)nc1C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C20H18ClN3O2S/c1-13-5-3-4-6-14(13)12-27-20-22-11-17(21)18(24-20)19(25)23-15-7-9-16(26-2)10-8-15/h3-11H,12H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4558 kcal/mol

Physical Properties
Molecular Weight: 399.902 g/mol	logS: -7.06028	SlogP: 5.25802	Reactive groups: 0

Topological Properties
Globularity: 0.0435727	Sterimol/B1: 2.17562	Sterimol/B2: 4.18759	Sterimol/B3: 6.39886
Sterimol/B4: 6.46521	Sterimol/L: 21.2241

Surface and Volume Properties
Accessible surface: 672.259	Positive charged surface: 398.326	Negative charged surface: 273.933	Volume: 362
Hydrophobic surface: 566.663	Hydrophilic surface: 105.596

Pharmacophoric Properties
Hydrogen bond donors: 1	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.