MMsINC Database Search


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MMsINC code: MMs01274452

Type: Neutral
Formula: C₁₄H₉ClFN₃S

SMILES:

Clc1cc(NC(=S)Nc2ccc(cc2)C#N)ccc1F

InChI:

InChI=1/C14H9ClFN3S/c15-12-7-11(5-6-13(12)16)19-14(20)18-10-3-1-9(8-17)2-4-10/h1-7H,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.301 kcal/mol

Physical Properties
Molecular Weight: 305.764 g/mol	logS: -5.84889	SlogP: 4.15968	Reactive groups: 0

Topological Properties
Globularity: 0.0552572	Sterimol/B1: 3.07993	Sterimol/B2: 3.13038	Sterimol/B3: 3.81531
Sterimol/B4: 5.38107	Sterimol/L: 16.4098

Surface and Volume Properties
Accessible surface: 506.212	Positive charged surface: 221.299	Negative charged surface: 284.913	Volume: 258.875
Hydrophobic surface: 345.483	Hydrophilic surface: 160.729

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.