MMsINC Database Search


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MMsINC code: MMs00968451

Type: Neutral
Formula: C₂₂H₂₀ClFN₂OS

SMILES:

Clc1cc2c(nc3c(CCCC3)c2SCC(=O)NCc2ccc(F)cc2)cc1

InChI:

InChI=1/C22H20ClFN2OS/c23-15-7-10-20-18(11-15)22(17-3-1-2-4-19(17)26-20)28-13-21(27)25-12-14-5-8-16(24)9-6-14/h5-11H,1-4,12-13H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3212 kcal/mol

Physical Properties
Molecular Weight: 414.932 g/mol	logS: -7.05337	SlogP: 5.58094	Reactive groups: 0

Topological Properties
Globularity: 0.0672462	Sterimol/B1: 3.79281	Sterimol/B2: 4.32184	Sterimol/B3: 4.41095
Sterimol/B4: 8.91525	Sterimol/L: 17.1523

Surface and Volume Properties
Accessible surface: 672.418	Positive charged surface: 369.473	Negative charged surface: 298.898	Volume: 373.875
Hydrophobic surface: 581.739	Hydrophilic surface: 90.679

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.