MMsINC Database Search


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MMsINC code: MMs01073273

Type: Neutral
Formula: C₁₃H₁₄F₃N₃OS

SMILES:

S1C(CN=C1N(C(=O)NC)c1cc(ccc1)C(F)(F)F)C

InChI:

InChI=1/C13H14F3N3OS/c1-8-7-18-12(21-8)19(11(20)17-2)10-5-3-4-9(6-10)13(14,15)16/h3-6,8H,7H2,1-2H3,(H,17,20)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9128 kcal/mol

Physical Properties
Molecular Weight: 317.335 g/mol	logS: -4.38472	SlogP: 3.654	Reactive groups: 0

Topological Properties
Globularity: 0.128913	Sterimol/B1: 3.84718	Sterimol/B2: 3.94189	Sterimol/B3: 4.30557
Sterimol/B4: 6.1329	Sterimol/L: 13.72

Surface and Volume Properties
Accessible surface: 521.138	Positive charged surface: 301.542	Negative charged surface: 219.596	Volume: 264.625
Hydrophobic surface: 326.448	Hydrophilic surface: 194.69

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.