MMsINC Database Search


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MMsINC code: MMs01211016

Type: Neutral
Formula: C₁₈H₁₇F₃N₄O₂S

SMILES:

s1c2n(nc(c2cc1C(=O)NCCNC(=O)CC)C(F)(F)F)-c1ccccc1

InChI:

InChI=1/C18H17F3N4O2S/c1-2-14(26)22-8-9-23-16(27)13-10-12-15(18(19,20)21)24-25(17(12)28-13)11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,22,26)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.277 kcal/mol

Physical Properties
Molecular Weight: 410.42 g/mol	logS: -5.69394	SlogP: 3.6733	Reactive groups: 0

Topological Properties
Globularity: 0.013755	Sterimol/B1: 2.67413	Sterimol/B2: 3.02604	Sterimol/B3: 4.83044
Sterimol/B4: 7.58229	Sterimol/L: 19.8309

Surface and Volume Properties
Accessible surface: 674.207	Positive charged surface: 331.029	Negative charged surface: 336.941	Volume: 346.125
Hydrophobic surface: 442.097	Hydrophilic surface: 232.11

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.