MMsINC Database Search


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MMsINC code: MMs02039593

Type: Neutral
Formula: C₂₀H₁₈F₃N₃OS

SMILES:

S(CCNC(=O)c1ccc(cc1)C(F)(F)F)c1[nH]c(cn1)-c1ccc(cc1)C

InChI:

InChI=1/C20H18F3N3OS/c1-13-2-4-14(5-3-13)17-12-25-19(26-17)28-11-10-24-18(27)15-6-8-16(9-7-15)20(21,22)23/h2-9,12H,10-11H2,1H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1427 kcal/mol

Physical Properties
Molecular Weight: 405.444 g/mol	logS: -7.47836	SlogP: 5.23752	Reactive groups: 0

Topological Properties
Globularity: 0.00402361	Sterimol/B1: 2.3763	Sterimol/B2: 2.80945	Sterimol/B3: 3.87777
Sterimol/B4: 5.25461	Sterimol/L: 23.2185

Surface and Volume Properties
Accessible surface: 679.944	Positive charged surface: 340.959	Negative charged surface: 338.985	Volume: 357
Hydrophobic surface: 450.343	Hydrophilic surface: 229.601

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