MMsINC Database Search


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MMsINC code: MMs01308720

Type: Neutral
Formula: C₁₇H₂₂F₃N₃OS

SMILES:

S1\C(=N\C(C)C)\N(C(C)C)C(=O)NC1(C(F)(F)F)c1ccc(cc1)C

InChI:

InChI=1/C17H22F3N3OS/c1-10(2)21-15-23(11(3)4)14(24)22-16(25-15,17(18,19)20)13-8-6-12(5)7-9-13/h6-11H,1-5H3,(H,22,24)/b21-15-/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8489 kcal/mol

Physical Properties
Molecular Weight: 373.443 g/mol	logS: -5.86671	SlogP: 5.37272	Reactive groups: 0

Topological Properties
Globularity: 0.359941	Sterimol/B1: 2.71281	Sterimol/B2: 4.58249	Sterimol/B3: 6.20307
Sterimol/B4: 7.21769	Sterimol/L: 13.5074

Surface and Volume Properties
Accessible surface: 569.456	Positive charged surface: 314.366	Negative charged surface: 255.09	Volume: 331
Hydrophobic surface: 356.352	Hydrophilic surface: 213.104

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

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Ions/Tautomers related molecules: no related molecules available.