MMsINC Database Search


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MMsINC code: MMs00792750

Type: Neutral
Formula: C₁₉H₁₆ClN₃O₂S

SMILES:

Clc1cnc(SCc2ccccc2)nc1C(=O)Nc1ccccc1OC

InChI:

InChI=1/C19H16ClN3O2S/c1-25-16-10-6-5-9-15(16)22-18(24)17-14(20)11-21-19(23-17)26-12-13-7-3-2-4-8-13/h2-11H,12H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3798 kcal/mol

Physical Properties
Molecular Weight: 385.875 g/mol	logS: -6.58636	SlogP: 4.9496	Reactive groups: 0

Topological Properties
Globularity: 0.0356454	Sterimol/B1: 2.18488	Sterimol/B2: 2.85032	Sterimol/B3: 4.5968
Sterimol/B4: 10.0064	Sterimol/L: 18.9815

Surface and Volume Properties
Accessible surface: 649.343	Positive charged surface: 389.974	Negative charged surface: 259.369	Volume: 345.5
Hydrophobic surface: 545.934	Hydrophilic surface: 103.409

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.