MMsINC Database Search


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MMsINC code: MMs01302248

Type: Neutral
Formula: C₁₈H₁₄F₃N₃O₃S₂

SMILES:

s1cccc1S(=O)(=O)Nc1ccccc1NC(=O)Nc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C18H14F3N3O3S2/c19-18(20,21)12-5-3-6-13(11-12)22-17(25)23-14-7-1-2-8-15(14)24-29(26,27)16-9-4-10-28-16/h1-11,24H,(H2,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5523 kcal/mol

Physical Properties
Molecular Weight: 441.454 g/mol	logS: -5.93545	SlogP: 5.5232	Reactive groups: 0

Topological Properties
Globularity: 0.0808583	Sterimol/B1: 2.24381	Sterimol/B2: 2.78703	Sterimol/B3: 6.2322
Sterimol/B4: 8.3919	Sterimol/L: 16.9564

Surface and Volume Properties
Accessible surface: 632.96	Positive charged surface: 262.254	Negative charged surface: 370.706	Volume: 349.375
Hydrophobic surface: 401.472	Hydrophilic surface: 231.488

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.