MMsINC Database Search


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MMsINC code: MMs02160771

Type: Neutral
Formula: C₁₆H₉ClF₃N₅S

SMILES:

Clc1ccc(-n2c(nnc2SCC#N)-c2cnccc2C(F)(F)F)cc1

InChI:

InChI=1/C16H9ClF3N5S/c17-10-1-3-11(4-2-10)25-14(23-24-15(25)26-8-6-21)12-9-22-7-5-13(12)16(18,19)20/h1-5,7,9H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1406 kcal/mol

Physical Properties
Molecular Weight: 395.796 g/mol	logS: -6.92012	SlogP: 4.92868	Reactive groups: 0

Topological Properties
Globularity: 0.127173	Sterimol/B1: 2.64779	Sterimol/B2: 4.66334	Sterimol/B3: 5.5222
Sterimol/B4: 7.23087	Sterimol/L: 15.7953

Surface and Volume Properties
Accessible surface: 565.893	Positive charged surface: 242.29	Negative charged surface: 323.603	Volume: 312.875
Hydrophobic surface: 321.918	Hydrophilic surface: 243.975

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.