MMsINC Database Search


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MMsINC code: MMs01350525

Type: Neutral
Formula: C₁₉H₁₂ClF₂N₃OS

SMILES:

Clc1ccc(cc1)-c1c2c(sc1)ncnc2Nc1ccc(OC(F)F)cc1

InChI:

InChI=1/C19H12ClF2N3OS/c20-12-3-1-11(2-4-12)15-9-27-18-16(15)17(23-10-24-18)25-13-5-7-14(8-6-13)26-19(21)22/h1-10,19H,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.358 kcal/mol

Physical Properties
Molecular Weight: 403.84 g/mol	logS: -7.77917	SlogP: 6.7766	Reactive groups: 0

Topological Properties
Globularity: 0.0686982	Sterimol/B1: 2.40407	Sterimol/B2: 4.5222	Sterimol/B3: 5.88748
Sterimol/B4: 7.03473	Sterimol/L: 15.2327

Surface and Volume Properties
Accessible surface: 584.542	Positive charged surface: 255.906	Negative charged surface: 324.665	Volume: 331.375
Hydrophobic surface: 432.748	Hydrophilic surface: 151.794

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.