MMsINC Database Search


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MMsINC code: MMs03674541

Type: Neutral
Formula: C₁₇H₁₆F₃NO₂S

SMILES:

s1cccc1C(N1CCCC1C(O)=O)c1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C17H16F3NO2S/c18-17(19,20)12-7-5-11(6-8-12)15(14-4-2-10-24-14)21-9-1-3-13(21)16(22)23/h2,4-8,10,13,15H,1,3,9H2,(H,22,23)/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.596 kcal/mol

Physical Properties
Molecular Weight: 355.38 g/mol	logS: -4.43567	SlogP: 4.8123	Reactive groups: 0

Topological Properties
Globularity: 0.197946	Sterimol/B1: 2.4859	Sterimol/B2: 3.26509	Sterimol/B3: 4.3719
Sterimol/B4: 9.07684	Sterimol/L: 13.0325

Surface and Volume Properties
Accessible surface: 527.756	Positive charged surface: 261.915	Negative charged surface: 265.841	Volume: 297.625
Hydrophobic surface: 366.582	Hydrophilic surface: 161.174

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.