MMsINC Database Search


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MMsINC code: MMs00652592

Type: Neutral
Formula: C₁₉H₁₆ClFN₂OS

SMILES:

Clc1cccc(F)c1CC(=O)Nc1sc(CC)c(n1)-c1ccccc1

InChI:

InChI=1/C19H16ClFN2OS/c1-2-16-18(12-7-4-3-5-8-12)23-19(25-16)22-17(24)11-13-14(20)9-6-10-15(13)21/h3-10H,2,11H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6193 kcal/mol

Physical Properties
Molecular Weight: 374.867 g/mol	logS: -6.82732	SlogP: 5.34614	Reactive groups: 0

Topological Properties
Globularity: 0.078846	Sterimol/B1: 2.73459	Sterimol/B2: 3.38909	Sterimol/B3: 5.87893
Sterimol/B4: 7.63249	Sterimol/L: 15.4543

Surface and Volume Properties
Accessible surface: 611.4	Positive charged surface: 314.089	Negative charged surface: 297.31	Volume: 333.875
Hydrophobic surface: 539.759	Hydrophilic surface: 71.641

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.