MMsINC Database Search


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MMsINC code: MMs02759580

Type: Neutral
Formula: C₁₆H₁₅F₃N₂O₂S

SMILES:

S(=O)(=O)(N1CCCC1c1cccnc1)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C16H15F3N2O2S/c17-16(18,19)13-5-1-6-14(10-13)24(22,23)21-9-3-7-15(21)12-4-2-8-20-11-12/h1-2,4-6,8,10-11,15H,3,7,9H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5412 kcal/mol

Physical Properties
Molecular Weight: 356.368 g/mol	logS: -3.41713	SlogP: 4.0332	Reactive groups: 0

Topological Properties
Globularity: 0.166866	Sterimol/B1: 3.67346	Sterimol/B2: 3.95628	Sterimol/B3: 4.9291
Sterimol/B4: 6.12351	Sterimol/L: 13.6406

Surface and Volume Properties
Accessible surface: 530.642	Positive charged surface: 269.913	Negative charged surface: 260.729	Volume: 296
Hydrophobic surface: 368.265	Hydrophilic surface: 162.377

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.