MMsINC Database Search


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MMsINC code: MMs00144971

Type: Neutral
Formula: C₁₉H₁₅F₃N₄OS

SMILES:

S(C(C(=O)Nc1cccnc1)C)c1nc(cc(n1)C(F)(F)F)-c1ccccc1

InChI:

InChI=1/C19H15F3N4OS/c1-12(17(27)24-14-8-5-9-23-11-14)28-18-25-15(13-6-3-2-4-7-13)10-16(26-18)19(20,21)22/h2-12H,1H3,(H,24,27)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.127 kcal/mol

Physical Properties
Molecular Weight: 404.416 g/mol	logS: -6.58103	SlogP: 4.9882	Reactive groups: 0

Topological Properties
Globularity: 0.0303266	Sterimol/B1: 2.35865	Sterimol/B2: 4.40854	Sterimol/B3: 5.14059
Sterimol/B4: 6.48333	Sterimol/L: 19.8145

Surface and Volume Properties
Accessible surface: 643.798	Positive charged surface: 322.993	Negative charged surface: 315.225	Volume: 342.625
Hydrophobic surface: 423.515	Hydrophilic surface: 220.283

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.