MMsINC Database Search


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MMsINC code: MMs01457838

Type: Neutral
Formula: C₁₄H₁₀ClF₂NOS

SMILES:

Clc1cc(ccc1)C(=O)Nc1ccc(SC(F)F)cc1

InChI:

InChI=1/C14H10ClF2NOS/c15-10-3-1-2-9(8-10)13(19)18-11-4-6-12(7-5-11)20-14(16)17/h1-8,14H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2993 kcal/mol

Physical Properties
Molecular Weight: 313.755 g/mol	logS: -5.19443	SlogP: 5.3269	Reactive groups: 0

Topological Properties
Globularity: 0.0181075	Sterimol/B1: 2.63845	Sterimol/B2: 3.17682	Sterimol/B3: 3.2585
Sterimol/B4: 5.89334	Sterimol/L: 16.6681

Surface and Volume Properties
Accessible surface: 501.82	Positive charged surface: 194.396	Negative charged surface: 307.424	Volume: 259
Hydrophobic surface: 355.134	Hydrophilic surface: 146.686

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.