MMsINC Database Search


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MMsINC code: MMs01305161

Type: Neutral
Formula: C₁₆H₁₅F₃N₂O₃S

SMILES:

S(=O)(=O)(C(F)(F)F)c1ccc(NC(=O)Nc2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C16H15F3N2O3S/c1-10-3-4-13(9-11(10)2)21-15(22)20-12-5-7-14(8-6-12)25(23,24)16(17,18)19/h3-9H,1-2H3,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.862 kcal/mol

Physical Properties
Molecular Weight: 372.367 g/mol	logS: -5.47953	SlogP: 4.66084	Reactive groups: 0

Topological Properties
Globularity: 0.0241319	Sterimol/B1: 2.48124	Sterimol/B2: 3.12117	Sterimol/B3: 3.4919
Sterimol/B4: 6.05764	Sterimol/L: 18.1828

Surface and Volume Properties
Accessible surface: 583.951	Positive charged surface: 264.009	Negative charged surface: 319.942	Volume: 302.625
Hydrophobic surface: 358.176	Hydrophilic surface: 225.775

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.