MMsINC Database Search


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MMsINC code: MMs01710537

Type: Neutral
Formula: C₁₇H₁₇F₃N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc(NC(=O)Cc2cc(ccc2)C(F)(F)F)ccc1

InChI:

InChI=1/C17H17F3N2O3S/c1-22(2)26(24,25)15-8-4-7-14(11-15)21-16(23)10-12-5-3-6-13(9-12)17(18,19)20/h3-9,11H,10H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0412 kcal/mol

Physical Properties
Molecular Weight: 386.394 g/mol	logS: -4.38645	SlogP: 3.44837	Reactive groups: 0

Topological Properties
Globularity: 0.0577815	Sterimol/B1: 2.59779	Sterimol/B2: 2.76347	Sterimol/B3: 5.0531
Sterimol/B4: 6.10353	Sterimol/L: 17.8601

Surface and Volume Properties
Accessible surface: 610.971	Positive charged surface: 331.693	Negative charged surface: 279.278	Volume: 323.875
Hydrophobic surface: 413.467	Hydrophilic surface: 197.504

Pharmacophoric Properties
Hydrogen bond donors: 1	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.