MMsINC Database Search


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MMsINC code: MMs01769194

Type: Neutral
Formula: C₁₇H₁₆F₃NO₂S

SMILES:

s1cc(c2CCC(Cc12)C)C(=O)Nc1ccc(OC(F)(F)F)cc1

InChI:

InChI=1/C17H16F3NO2S/c1-10-2-7-13-14(9-24-15(13)8-10)16(22)21-11-3-5-12(6-4-11)23-17(18,19)20/h3-6,9-10H,2,7-8H2,1H3,(H,21,22)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5634 kcal/mol

Physical Properties
Molecular Weight: 355.38 g/mol	logS: -5.80198	SlogP: 5.44364	Reactive groups: 0

Topological Properties
Globularity: 0.0242539	Sterimol/B1: 2.83711	Sterimol/B2: 3.09675	Sterimol/B3: 3.12101
Sterimol/B4: 6.25304	Sterimol/L: 18.5302

Surface and Volume Properties
Accessible surface: 562.102	Positive charged surface: 279.927	Negative charged surface: 282.175	Volume: 300.625
Hydrophobic surface: 392.688	Hydrophilic surface: 169.414

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.