MMsINC Database Search


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MMsINC code: MMs02560474

Type: Neutral
Formula: C₁₈H₁₆F₃N₃O₂S

SMILES:

s1c2N=CN(C(C(=O)Nc3ccccc3C(F)(F)F)C)C(=O)c2cc1CC

InChI:

InChI=1/C18H16F3N3O2S/c1-3-11-8-12-16(27-11)22-9-24(17(12)26)10(2)15(25)23-14-7-5-4-6-13(14)18(19,20)21/h4-10H,3H2,1-2H3,(H,23,25)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4521 kcal/mol

Physical Properties
Molecular Weight: 395.405 g/mol	logS: -5.8421	SlogP: 4.78357	Reactive groups: 0

Topological Properties
Globularity: 0.039543	Sterimol/B1: 3.28844	Sterimol/B2: 4.22677	Sterimol/B3: 4.74138
Sterimol/B4: 5.29935	Sterimol/L: 18.7217

Surface and Volume Properties
Accessible surface: 605.234	Positive charged surface: 292.173	Negative charged surface: 313.061	Volume: 333
Hydrophobic surface: 392.529	Hydrophilic surface: 212.705

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.