MMsINC Database Search


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MMsINC code: MMs02152653

Type: Neutral
Formula: C₁₆H₁₂F₃N₃O₂S₃

SMILES:

s1c(ccc1S(=O)(=O)Nc1cc(ccc1)C(F)(F)F)-c1nc(SC)ncc1

InChI:

InChI=1/C16H12F3N3O2S3/c1-25-15-20-8-7-12(21-15)13-5-6-14(26-13)27(23,24)22-11-4-2-3-10(9-11)16(17,18)19/h2-9,22H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7797 kcal/mol

Physical Properties
Molecular Weight: 431.483 g/mol	logS: -6.95826	SlogP: 5.0581	Reactive groups: 0

Topological Properties
Globularity: 0.114688	Sterimol/B1: 3.30725	Sterimol/B2: 4.74477	Sterimol/B3: 4.92815
Sterimol/B4: 6.85524	Sterimol/L: 16.0169

Surface and Volume Properties
Accessible surface: 626.964	Positive charged surface: 269.392	Negative charged surface: 357.572	Volume: 334.875
Hydrophobic surface: 367.954	Hydrophilic surface: 259.01

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.