MMsINC Database Search


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MMsINC code: MMs01008385

Type: Neutral
Formula: C₁₈H₁₁ClFN₃S

SMILES:

Clc1cc2N=C(N=C(Nc2cc1)c1ccc(F)cc1)c1sccc1

InChI:

InChI=1/C18H11ClFN3S/c19-12-5-8-14-15(10-12)22-18(16-2-1-9-24-16)23-17(21-14)11-3-6-13(20)7-4-11/h1-10H,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4753 kcal/mol

Physical Properties
Molecular Weight: 355.824 g/mol	logS: -6.71392	SlogP: 5.4912	Reactive groups: 0

Topological Properties
Globularity: 0.0678947	Sterimol/B1: 2.98792	Sterimol/B2: 3.60567	Sterimol/B3: 3.91089
Sterimol/B4: 10.0825	Sterimol/L: 14.4854

Surface and Volume Properties
Accessible surface: 567.035	Positive charged surface: 238.002	Negative charged surface: 329.033	Volume: 306.25
Hydrophobic surface: 528.013	Hydrophilic surface: 39.022

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.