MMsINC Database Search


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MMsINC code: MMs00896960

Type: Neutral
Formula: C₂₁H₁₄ClF₂N₃S

SMILES:

Clc1ccccc1CSc1nc(Nc2cc(F)c(F)cc2)c2c(n1)cccc2

InChI:

InChI=1/C21H14ClF2N3S/c22-16-7-3-1-5-13(16)12-28-21-26-19-8-4-2-6-15(19)20(27-21)25-14-9-10-17(23)18(24)11-14/h1-11H,12H2,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3213 kcal/mol

Physical Properties
Molecular Weight: 413.879 g/mol	logS: -8.78129	SlogP: 6.8637	Reactive groups: 0

Topological Properties
Globularity: 0.0571319	Sterimol/B1: 2.43237	Sterimol/B2: 5.99187	Sterimol/B3: 6.11411
Sterimol/B4: 8.19929	Sterimol/L: 16.0748

Surface and Volume Properties
Accessible surface: 646.465	Positive charged surface: 295.414	Negative charged surface: 345.661	Volume: 354.25
Hydrophobic surface: 575.747	Hydrophilic surface: 70.718

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.