MMsINC Database Search


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MMsINC code: MMs00893735

Type: Neutral
Formula: C₂₂H₁₇ClFN₃S

SMILES:

Clc1ccc(cc1)CNc1nc(SCc2ccc(F)cc2)nc2c1cccc2

InChI:

InChI=1/C22H17ClFN3S/c23-17-9-5-15(6-10-17)13-25-21-19-3-1-2-4-20(19)26-22(27-21)28-14-16-7-11-18(24)12-8-16/h1-12H,13-14H2,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1028 kcal/mol

Physical Properties
Molecular Weight: 409.916 g/mol	logS: -8.43035	SlogP: 6.8595	Reactive groups: 0

Topological Properties
Globularity: 0.0516765	Sterimol/B1: 2.97685	Sterimol/B2: 3.61856	Sterimol/B3: 3.61966
Sterimol/B4: 8.68363	Sterimol/L: 20.7822

Surface and Volume Properties
Accessible surface: 692.519	Positive charged surface: 334.709	Negative charged surface: 352.275	Volume: 372.375
Hydrophobic surface: 610.92	Hydrophilic surface: 81.599

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.