MMsINC Database Search


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MMsINC code: MMs02591388

Type: Neutral
Formula: C₁₄H₁₃F₃N₄O₂S

SMILES:

S(C(C(=O)Nc1ccccc1C(F)(F)F)C)C=1NC(=O)C=C(N=1)N

InChI:

InChI=1/C14H13F3N4O2S/c1-7(24-13-20-10(18)6-11(22)21-13)12(23)19-9-5-3-2-4-8(9)14(15,16)17/h2-7H,1H3,(H,19,23)(H3,18,20,21,22)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8719 kcal/mol

Physical Properties
Molecular Weight: 358.344 g/mol	logS: -5.14075	SlogP: 2.363	Reactive groups: 0

Topological Properties
Globularity: 0.0293072	Sterimol/B1: 2.40299	Sterimol/B2: 3.87034	Sterimol/B3: 4.1655
Sterimol/B4: 5.07578	Sterimol/L: 16.5629

Surface and Volume Properties
Accessible surface: 546.91	Positive charged surface: 258.303	Negative charged surface: 288.607	Volume: 287.375
Hydrophobic surface: 225.627	Hydrophilic surface: 321.283

Pharmacophoric Properties
Hydrogen bond donors: 3	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.