MMsINC Database Search


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MMsINC code: MMs01209861

Type: Neutral
Formula: C₁₆H₁₇F₃N₂O₂S

SMILES:

S1CC(=O)N(C(C(=O)NC2CC2)C)C1c1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C16H17F3N2O2S/c1-9(14(23)20-12-6-7-12)21-13(22)8-24-15(21)10-2-4-11(5-3-10)16(17,18)19/h2-5,9,12,15H,6-8H2,1H3,(H,20,23)/t9-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8283 kcal/mol

Physical Properties
Molecular Weight: 358.384 g/mol	logS: -4.55518	SlogP: 3.3535	Reactive groups: 0

Topological Properties
Globularity: 0.176331	Sterimol/B1: 2.57176	Sterimol/B2: 3.50113	Sterimol/B3: 5.0885
Sterimol/B4: 7.7563	Sterimol/L: 13.5619

Surface and Volume Properties
Accessible surface: 562.863	Positive charged surface: 282.729	Negative charged surface: 280.135	Volume: 306.875
Hydrophobic surface: 312.169	Hydrophilic surface: 250.694

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.