MMsINC Database Search


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MMsINC code: MMs01628325

Type: Neutral
Formula: C₁₂H₉F₂NOS

SMILES:

s1cccc1CNC(=O)c1ccc(F)cc1F

InChI:

InChI=1/C12H9F2NOS/c13-8-3-4-10(11(14)6-8)12(16)15-7-9-2-1-5-17-9/h1-6H,7H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2936 kcal/mol

Physical Properties
Molecular Weight: 253.272 g/mol	logS: -3.69554	SlogP: 3.2227	Reactive groups: 0

Topological Properties
Globularity: 0.0422718	Sterimol/B1: 2.78618	Sterimol/B2: 3.5293	Sterimol/B3: 4.4282
Sterimol/B4: 4.95435	Sterimol/L: 14.0207

Surface and Volume Properties
Accessible surface: 448.286	Positive charged surface: 202.769	Negative charged surface: 245.517	Volume: 213.125
Hydrophobic surface: 401.795	Hydrophilic surface: 46.491

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.