MMsINC Database Search


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MMsINC code: MMs00883666

Type: Neutral
Formula: C₁₆H₁₀FN₃OS

SMILES:

S(CC#N)C1=Nc2c(cccc2)C(=O)N1c1ccc(F)cc1

InChI:

InChI=1/C16H10FN3OS/c17-11-5-7-12(8-6-11)20-15(21)13-3-1-2-4-14(13)19-16(20)22-10-9-18/h1-8H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0836 kcal/mol

Physical Properties
Molecular Weight: 311.34 g/mol	logS: -5.62951	SlogP: 3.73038	Reactive groups: 0

Topological Properties
Globularity: 0.0856978	Sterimol/B1: 2.88898	Sterimol/B2: 3.62219	Sterimol/B3: 3.62285
Sterimol/B4: 9.48991	Sterimol/L: 14.4351

Surface and Volume Properties
Accessible surface: 519.748	Positive charged surface: 266.275	Negative charged surface: 253.473	Volume: 272.375
Hydrophobic surface: 372.66	Hydrophilic surface: 147.088

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.