MMsINC Database Search


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MMsINC code: MMs01010469

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₂S

SMILES:

Clc1cnc(SCc2ccccc2C)nc1C(=O)Nc1ccccc1OC

InChI:

InChI=1/C20H18ClN3O2S/c1-13-7-3-4-8-14(13)12-27-20-22-11-15(21)18(24-20)19(25)23-16-9-5-6-10-17(16)26-2/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)=103.479 kcal/mol

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

Topological Properties
Globularity: 0.0525269	Sterimol/B1: 2.12158	Sterimol/B2: 5.81771	Sterimol/B3: 5.8193
Sterimol/B4: 6.22423	Sterimol/L: 18.9687

Surface and Volume Properties
Accessible surface: 669.88	Positive charged surface: 399.366	Negative charged surface: 270.514	Volume: 364.25
Hydrophobic surface: 574.159	Hydrophilic surface: 95.721

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.