MMsINC Database Search


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MMsINC code: MMs01294953

Type: Neutral
Formula: C₁₇H₁₅F₃N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(F)(F)F)c1ccc(NC(=O)C2CC2)cc1

InChI:

InChI=1/C17H15F3N2O3S/c18-17(19,20)12-2-1-3-14(10-12)22-26(24,25)15-8-6-13(7-9-15)21-16(23)11-4-5-11/h1-3,6-11,22H,4-5H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5104 kcal/mol

Physical Properties
Molecular Weight: 384.378 g/mol	logS: -4.61422	SlogP: 4.1662	Reactive groups: 0

Topological Properties
Globularity: 0.141904	Sterimol/B1: 2.54586	Sterimol/B2: 4.6895	Sterimol/B3: 5.58348
Sterimol/B4: 6.9988	Sterimol/L: 13.5713

Surface and Volume Properties
Accessible surface: 597.146	Positive charged surface: 276.73	Negative charged surface: 320.416	Volume: 316.375
Hydrophobic surface: 327.789	Hydrophilic surface: 269.357

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.