MMsINC Database Search


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MMsINC code: MMs02039594

Type: Neutral
Formula: C₂₀H₁₈F₃N₃OS

SMILES:

S(CCNC(=O)c1cc(ccc1)C(F)(F)F)c1[nH]c(cn1)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9416 kcal/mol

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

Topological Properties
Globularity: 0.00395638	Sterimol/B1: 2.63805	Sterimol/B2: 2.63824	Sterimol/B3: 4.25512
Sterimol/B4: 4.62187	Sterimol/L: 23.4697

Surface and Volume Properties
Accessible surface: 683.165	Positive charged surface: 342.784	Negative charged surface: 340.381	Volume: 358.625
Hydrophobic surface: 452.337	Hydrophilic surface: 230.828

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.