MMsINC Database Search


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MMsINC code: MMs01271816

Type: Neutral
Formula: C₁₇H₁₀F₃N₃OS

SMILES:

S(CC#N)C1=Nc2c(cccc2)C(=O)N1c1ccccc1C(F)(F)F

InChI:

InChI=1/C17H10F3N3OS/c18-17(19,20)12-6-2-4-8-14(12)23-15(24)11-5-1-3-7-13(11)22-16(23)25-10-9-21/h1-8H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7445 kcal/mol

Physical Properties
Molecular Weight: 361.347 g/mol	logS: -6.39108	SlogP: 4.92158	Reactive groups: 0

Topological Properties
Globularity: 0.164915	Sterimol/B1: 2.86374	Sterimol/B2: 4.01545	Sterimol/B3: 4.75912
Sterimol/B4: 9.56243	Sterimol/L: 14.1543

Surface and Volume Properties
Accessible surface: 538.26	Positive charged surface: 247.73	Negative charged surface: 290.53	Volume: 296.5
Hydrophobic surface: 331.205	Hydrophilic surface: 207.055

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.