MMsINC Database Search


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MMsINC code: MMs01321971

Type: Neutral
Formula: C₁₈H₁₅F₆NOS

SMILES:

S(CCC(=O)Nc1cc(C(F)(F)F)c(cc1)C(F)(F)F)c1ccc(cc1)C

InChI:

InChI=1/C18H15F6NOS/c1-11-2-5-13(6-3-11)27-9-8-16(26)25-12-4-7-14(17(19,20)21)15(10-12)18(22,23)24/h2-7,10H,8-9H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2457 kcal/mol

Physical Properties
Molecular Weight: 407.378 g/mol	logS: -6.87165	SlogP: 6.77652	Reactive groups: 0

Topological Properties
Globularity: 0.0189743	Sterimol/B1: 2.98036	Sterimol/B2: 3.15914	Sterimol/B3: 3.3549
Sterimol/B4: 6.00473	Sterimol/L: 19.2802

Surface and Volume Properties
Accessible surface: 610.192	Positive charged surface: 257.953	Negative charged surface: 352.239	Volume: 326.625
Hydrophobic surface: 367.238	Hydrophilic surface: 242.954

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.