MMsINC Database Search


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MMsINC code: MMs01391743

Type: Neutral
Formula: C₁₇H₁₃F₂N₃OS

SMILES:

S=C(Nc1c2c(ccc1)cncc2)Nc1ccc(OC(F)F)cc1

InChI:

InChI=1/C17H13F2N3OS/c18-16(19)23-13-6-4-12(5-7-13)21-17(24)22-15-3-1-2-11-10-20-9-8-14(11)15/h1-10,16H,(H2,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.782 kcal/mol

Physical Properties
Molecular Weight: 345.373 g/mol	logS: -5.22268	SlogP: 5.065	Reactive groups: 0

Topological Properties
Globularity: 0.0492777	Sterimol/B1: 2.55104	Sterimol/B2: 3.13547	Sterimol/B3: 4.54646
Sterimol/B4: 7.15238	Sterimol/L: 17.7525

Surface and Volume Properties
Accessible surface: 551.469	Positive charged surface: 306.417	Negative charged surface: 233.573	Volume: 296.625
Hydrophobic surface: 371.174	Hydrophilic surface: 180.295

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.