MMsINC Database Search


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MMsINC code: MMs02828559

Type: Neutral
Formula: C₁₅H₉Cl₂FN₂S

SMILES:

Clc1cccc(Cl)c1C1SCc2n1c1cc(F)ccc1n2

InChI:

InChI=1/C15H9Cl2FN2S/c16-9-2-1-3-10(17)14(9)15-20-12-6-8(18)4-5-11(12)19-13(20)7-21-15/h1-6,15H,7H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0416 kcal/mol

Physical Properties
Molecular Weight: 339.221 g/mol	logS: -6.05688	SlogP: 5.6378	Reactive groups: 0

Topological Properties
Globularity: 0.195853	Sterimol/B1: 3.3244	Sterimol/B2: 4.29064	Sterimol/B3: 5.58546
Sterimol/B4: 6.50083	Sterimol/L: 11.9476

Surface and Volume Properties
Accessible surface: 477.992	Positive charged surface: 199.547	Negative charged surface: 278.445	Volume: 272.125
Hydrophobic surface: 405.08	Hydrophilic surface: 72.912

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.