MMsINC Database Search


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MMsINC code: MMs01505288

Type: Neutral
Formula: C₁₅H₁₀F₂N₂O₃S

SMILES:

S(=O)(=O)(C(F)F)c1ccc(NC(=O)c2cc(ccc2)C#N)cc1

InChI:

InChI=1/C15H10F2N2O3S/c16-15(17)23(21,22)13-6-4-12(5-7-13)19-14(20)11-3-1-2-10(8-11)9-18/h1-8,15H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4782 kcal/mol

Physical Properties
Molecular Weight: 336.318 g/mol	logS: -3.93036	SlogP: 3.22678	Reactive groups: 0

Topological Properties
Globularity: 0.0276143	Sterimol/B1: 2.49645	Sterimol/B2: 3.09243	Sterimol/B3: 3.89605
Sterimol/B4: 6.10012	Sterimol/L: 17.4549

Surface and Volume Properties
Accessible surface: 528.794	Positive charged surface: 225.506	Negative charged surface: 303.288	Volume: 272.75
Hydrophobic surface: 278.587	Hydrophilic surface: 250.207

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.