MMsINC Database Search


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MMsINC code: MMs00212824

Type: Neutral
Formula: C₁₇H₁₃F₃N₄O₂S

SMILES:

S(CC(=O)NCc1ccncc1)c1nc(cc(n1)C(F)(F)F)-c1occc1

InChI:

InChI=1/C17H13F3N4O2S/c18-17(19,20)14-8-12(13-2-1-7-26-13)23-16(24-14)27-10-15(25)22-9-11-3-5-21-6-4-11/h1-8H,9-10H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.56 kcal/mol

Physical Properties
Molecular Weight: 394.377 g/mol	logS: -5.76531	SlogP: 4.1368	Reactive groups: 0

Topological Properties
Globularity: 0.0273821	Sterimol/B1: 2.58127	Sterimol/B2: 3.6223	Sterimol/B3: 3.623
Sterimol/B4: 7.1877	Sterimol/L: 20.0198

Surface and Volume Properties
Accessible surface: 637.532	Positive charged surface: 328.29	Negative charged surface: 309.242	Volume: 324
Hydrophobic surface: 394.353	Hydrophilic surface: 243.179

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.