MMsINC Database Search


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MMsINC code: MMs00968440

Type: Neutral
Formula: C₂₁H₁₈ClFN₂OS

SMILES:

Clc1cc2c(nc3c(CCCC3)c2SCC(=O)Nc2ccc(F)cc2)cc1

InChI:

InChI=1/C21H18ClFN2OS/c22-13-5-10-19-17(11-13)21(16-3-1-2-4-18(16)25-19)27-12-20(26)24-15-8-6-14(23)7-9-15/h5-11H,1-4,12H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.725 kcal/mol

Physical Properties
Molecular Weight: 400.905 g/mol	logS: -7.10933	SlogP: 5.63684	Reactive groups: 0

Topological Properties
Globularity: 0.0484142	Sterimol/B1: 2.90392	Sterimol/B2: 4.09428	Sterimol/B3: 6.25425
Sterimol/B4: 6.94754	Sterimol/L: 17.256

Surface and Volume Properties
Accessible surface: 638.591	Positive charged surface: 340.639	Negative charged surface: 293.936	Volume: 355.875
Hydrophobic surface: 557.158	Hydrophilic surface: 81.433

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.